CID 473103

Chembl139830

Structural Information

Molecular Formula
C40H64O8
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)CCCC(=O)O)C)COC(=O)CCCC(=O)O
InChI
InChI=1S/C40H64O8/c1-25(2)26-16-21-40(24-47-33(45)12-8-10-31(41)42)23-22-38(6)27(35(26)40)14-15-29-37(5)19-18-30(48-34(46)13-9-11-32(43)44)36(3,4)28(37)17-20-39(29,38)7/h25-30,35H,8-24H2,1-7H3,(H,41,42)(H,43,44)/t26-,27+,28-,29+,30-,35+,37-,38+,39+,40+/m0/s1
InChIKey
CAPXIRLVYYCYBL-FDFTVIMQSA-N
Compound name
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxybutanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.46014 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.46742 259.7
[M+Na]+ 695.44936 257.2
[M-H]- 671.45286 256.9
[M+NH4]+ 690.49396 272.0
[M+K]+ 711.42330 254.4
[M+H-H2O]+ 655.45740 255.2
[M+HCOO]- 717.45834 251.3
[M+CH3COO]- 731.47399 273.4
[M+Na-2H]- 693.43481 251.6
[M]+ 672.45959 258.0
[M]- 672.46069 258.0
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.