CID 496922

Chembl430353

Structural Information

Molecular Formula
C45H76N2O5
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C
InChI
InChI=1S/C45H76N2O5/c1-29(2)28-33(39(50)52-10)47-37(49)16-14-12-11-13-15-27-46-40(51)45-24-19-31(30(3)4)38(45)32-17-18-35-42(7)22-21-36(48)41(5,6)34(42)20-23-44(35,9)43(32,8)25-26-45/h29,31-36,38,48H,3,11-28H2,1-2,4-10H3,(H,46,51)(H,47,49)/t31-,32+,33-,34-,35+,36-,38+,42-,43+,44+,45-/m0/s1
InChIKey
APBSNCBBRRQEKL-CGEPULIVSA-N
Compound name
methyl (2S)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.57544 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.58272 270.6
[M+Na]+ 747.56466 265.2
[M-H]- 723.56816 267.4
[M+NH4]+ 742.60926 280.9
[M+K]+ 763.53860 261.4
[M+H-H2O]+ 707.57270 265.7
[M+HCOO]- 769.57364 262.5
[M+CH3COO]- 783.58929 292.6
[M+Na-2H]- 745.55011 260.2
[M]+ 724.57489 265.6
[M]- 724.57599 265.6
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.