CID 496918

Chembl334564

Structural Information

Molecular Formula
C36H57NO5
SMILES
CC(=C)[C@@H]1CC[C@]2([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(=O)NCCC(=O)OC
InChI
InChI=1S/C36H57NO5/c1-22(2)24-12-18-36(31(40)37-21-15-29(39)41-9)20-19-34(7)25(30(24)36)10-11-27-33(6)16-14-28(42-23(3)38)32(4,5)26(33)13-17-35(27,34)8/h24-28,30H,1,10-21H2,2-9H3,(H,37,40)/t24-,25+,26-,27+,28-,30+,33-,34+,35+,36-/m0/s1
InChIKey
NQIISPZZZNWNKA-WUNWLKNYSA-N
Compound name
methyl 3-[[(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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.42365 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.43093 238.6
[M+Na]+ 606.41287 238.9
[M-H]- 582.41637 239.5
[M+NH4]+ 601.45747 256.1
[M+K]+ 622.38681 234.6
[M+H-H2O]+ 566.42091 232.3
[M+HCOO]- 628.42185 236.1
[M+CH3COO]- 642.43750 264.0
[M+Na-2H]- 604.39832 232.5
[M]+ 583.42310 234.2
[M]- 583.42420 234.2
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.