CID 496916

Chembl435418

Structural Information

Molecular Formula
C39H63NO5
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=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)OC(=O)C)C)C(=C)C
InChI
InChI=1S/C39H63NO5/c1-23(2)22-28(33(42)44-11)40-34(43)39-19-14-26(24(3)4)32(39)27-12-13-30-36(8)17-16-31(45-25(5)41)35(6,7)29(36)15-18-38(30,10)37(27,9)20-21-39/h23,26-32H,3,12-22H2,1-2,4-11H3,(H,40,43)/t26-,27+,28-,29-,30+,31-,32+,36-,37+,38+,39-/m0/s1
InChIKey
CFXDBIKEFLHKAF-XCVKZMLLSA-N
Compound name
methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

625.47064 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.47792 247.3
[M+Na]+ 648.45986 245.8
[M-H]- 624.46336 247.4
[M+NH4]+ 643.50446 262.9
[M+K]+ 664.43380 242.6
[M+H-H2O]+ 608.46790 242.3
[M+HCOO]- 670.46884 241.9
[M+CH3COO]- 684.48449 273.7
[M+Na-2H]- 646.44531 238.3
[M]+ 625.47009 242.8
[M]- 625.47119 242.8
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.