CID 16134015

Amino-[4-[(4-butylphenyl)methyl]piperazine-1-carbonyl]-dichloro-heptahydroxy-[?]hexone

Structural Information

Molecular Formula
C73H67Cl2N9O17
SMILES
CCCCC1=CC=C(C=C1)CN2CCN(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/C73H67Cl2N9O17/c1-2-3-4-34-5-7-35(8-6-34)33-83-17-19-84(20-18-83)73(98)63-46-31-43(86)32-52(89)58(46)45-25-38(11-13-50(45)87)60-69(94)82-64(72(97)81-63)65(90)39-12-16-54(48(75)26-39)101-57-29-41-28-56(66(57)91)100-53-15-9-36(21-47(53)74)22-49-67(92)78-61(70(95)80-62(41)71(96)79-60)40-23-42(85)30-44(24-40)99-55-27-37(10-14-51(55)88)59(76)68(93)77-49/h5-16,21,23-32,49,59-65,85-91H,2-4,17-20,22,33,76H2,1H3,(H,77,93)(H,78,92)(H,79,96)(H,80,95)(H,81,97)(H,82,94)/t49-,59-,60-,61+,62-,63+,64+,65-/m1/s1
InChIKey
LGLMSXURAHETLC-TZOUMCJZSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-52-[4-[(4-butylphenyl)methyl]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

1411.4032 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1412.4105 293.6
[M+Na]+ 1434.3924 307.7
[M-H]- 1410.3959 291.9
[M+NH4]+ 1429.4370 297.0
[M+K]+ 1450.3664 288.6
[M+H-H2O]+ 1394.4005 285.2
[M+HCOO]- 1456.4014 297.4
[M+CH3COO]- 1470.4171 298.4
[M+Na-2H]- 1432.3779 296.6
[M]+ 1411.4027 308.3
[M]- 1411.4037 308.3
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.