CID 16133984

562105-32-2

Structural Information

Molecular Formula
C75H70Cl2N8O20
SMILES
CCCCC1=CC=C(C=C1)CNCC2=C(C=C3[C@H](NC(=O)[C@@H]4[C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C1=CC(=CC(=C1)OC1=C(C=CC(=C1)[C@H](C(=O)N9)NC(=O)OC(C)(C)C)O)O)C(=O)N[C@H]7C(=O)N[C@H](C1=CC(=C(C=C1)O)C3=C2O)C(=O)N4)C=C8)Cl)Cl)O)C(=O)O)O
InChI
InChI=1S/C75H70Cl2N8O20/c1-5-6-7-33-8-10-34(11-9-33)31-78-32-45-51(89)30-44-57(65(45)91)43-24-36(13-16-49(43)87)58-69(95)84-63(72(98)83-62(44)73(99)100)64(90)38-15-19-53(47(77)25-38)104-56-28-40-27-55(66(56)92)103-52-18-12-35(20-46(52)76)21-48-67(93)80-60(70(96)82-61(40)71(97)81-58)39-22-41(86)29-42(23-39)102-54-26-37(14-17-50(54)88)59(68(94)79-48)85-74(101)105-75(2,3)4/h8-20,22-30,48,58-64,78,86-92H,5-7,21,31-32H2,1-4H3,(H,79,94)(H,80,93)(H,81,97)(H,82,96)(H,83,98)(H,84,95)(H,85,101)(H,99,100)/t48-,58-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
OLVKJGATBDZWNW-HBRGKXDNSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1472.4083 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1473.4156 302.0
[M+Na]+ 1495.3975 316.7
[M-H]- 1471.4010 301.9
[M+NH4]+ 1490.4421 305.9
[M+K]+ 1511.3715 297.1
[M+H-H2O]+ 1455.4056 293.4
[M+HCOO]- 1517.4065 306.1
[M+CH3COO]- 1531.4222 306.9
[M+Na-2H]- 1493.3830 307.1
[M]+ 1472.4078 316.9
[M]- 1472.4088 316.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.