CID 472007

Chembl23554

Structural Information

Molecular Formula
C37H58O4
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=CC5(C)C)C)C)COC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C37H58O4/c1-24(2)25-13-18-37(23-41-30(40)22-32(3,4)21-29(38)39)20-19-35(8)26(31(25)37)11-12-28-34(7)16-10-15-33(5,6)27(34)14-17-36(28,35)9/h10,15,25-28,31H,1,11-14,16-23H2,2-9H3,(H,38,39)/t25-,26+,27-,28+,31+,34-,35+,36+,37+/m0/s1
InChIKey
XEJJHUSRTIMHGI-NNBOHLRHSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

566.43353 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.44081 241.7
[M+Na]+ 589.42275 242.6
[M-H]- 565.42625 241.8
[M+NH4]+ 584.46735 259.5
[M+K]+ 605.39669 236.7
[M+H-H2O]+ 549.43079 235.1
[M+HCOO]- 611.43173 237.1
[M+CH3COO]- 625.44738 257.2
[M+Na-2H]- 587.40820 236.9
[M]+ 566.43298 237.0
[M]- 566.43408 237.0
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.