CID 16133739

Amino-[4-[2-[(4-butylphenyl)methylamino]acetyl]piperazine-1-carbonyl]-dichloro-heptahydroxy-[?]hexone

Structural Information

Molecular Formula
C75H70Cl2N10O18
SMILES
CCCCC1=CC=C(C=C1)CNCC(=O)N2CCN(CC2)C(=O)[C@@H]3C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@@H]6C(=O)N[C@@H]([C@@H](C7=CC(=C(C=C7)OC8=CC9=CC(=C8O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C4=CC(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@H]9C(=O)N6)C=C1)Cl)Cl)O)C(=O)N3)O
InChI
InChI=1S/C75H70Cl2N10O18/c1-2-3-4-35-5-7-36(8-6-35)33-79-34-59(93)86-17-19-87(20-18-86)75(102)65-47-31-44(89)32-53(92)60(47)46-25-39(11-13-51(46)90)62-71(98)85-66(74(101)84-65)67(94)40-12-16-55(49(77)26-40)105-58-29-42-28-57(68(58)95)104-54-15-9-37(21-48(54)76)22-50-69(96)81-63(72(99)83-64(42)73(100)82-62)41-23-43(88)30-45(24-41)103-56-27-38(10-14-52(56)91)61(78)70(97)80-50/h5-16,21,23-32,50,61-67,79,88-92,94-95H,2-4,17-20,22,33-34,78H2,1H3,(H,80,97)(H,81,96)(H,82,100)(H,83,99)(H,84,101)(H,85,98)/t50-,61-,62-,63+,64-,65+,66+,67-/m1/s1
InChIKey
VBQGNAMXVWDSLZ-ZQERJTKJSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-52-[4-[2-[(4-butylphenyl)methylamino]acetyl]piperazine-1-carbonyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-21,35,38,54,56,59-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1468.4247 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1469.4320 294.6
[M+Na]+ 1491.4139 308.5
[M-H]- 1467.4174 293.2
[M+NH4]+ 1486.4585 298.0
[M+K]+ 1507.3879 289.8
[M+H-H2O]+ 1451.4220 286.0
[M+HCOO]- 1513.4229 298.4
[M+CH3COO]- 1527.4386 299.3
[M+Na-2H]- 1489.3994 298.9
[M]+ 1468.4242 309.4
[M]- 1468.4252 309.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.