CID 496919

Chembl134867

Structural Information

Molecular Formula
C41H67NO5
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)NCCCCCCCC(=O)OC
InChI
InChI=1S/C41H67NO5/c1-27(2)29-18-23-41(36(45)42-26-14-12-10-11-13-15-34(44)46-9)25-24-39(7)30(35(29)41)16-17-32-38(6)21-20-33(47-28(3)43)37(4,5)31(38)19-22-40(32,39)8/h29-33,35H,1,10-26H2,2-9H3,(H,42,45)/t29-,30+,31-,32+,33-,35+,38-,39+,40+,41-/m0/s1
InChIKey
CCZONONIUIZJOZ-OMDZWSJNSA-N
Compound name
methyl 8-[[(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]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.50195 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.50923 257.4
[M+Na]+ 676.49117 255.5
[M-H]- 652.49467 257.0
[M+NH4]+ 671.53577 271.9
[M+K]+ 692.46511 250.4
[M+H-H2O]+ 636.49921 250.5
[M+HCOO]- 698.50015 253.1
[M+CH3COO]- 712.51580 277.2
[M+Na-2H]- 674.47662 249.1
[M]+ 653.50140 254.3
[M]- 653.50250 254.3
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.