CID 473116

Chembl434805

Structural Information

Molecular Formula
C39H60O5
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)COC(=O)CC6(CCCC6)CC(=O)O
InChI
InChI=1S/C39H60O5/c1-25(2)26-12-19-39(24-44-32(43)23-38(22-31(41)42)15-8-9-16-38)21-20-36(6)27(33(26)39)10-11-29-35(5)17-14-30(40)34(3,4)28(35)13-18-37(29,36)7/h26-29,33H,1,8-24H2,2-7H3,(H,41,42)/t26-,27+,28-,29+,33+,35-,36+,37+,39+/m0/s1
InChIKey
AOMCORCLLJKIAA-IZFFSPBCSA-N
Compound name
2-[1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.4441 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.45138 249.8
[M+Na]+ 631.43332 250.3
[M-H]- 607.43682 252.4
[M+NH4]+ 626.47792 268.7
[M+K]+ 647.40726 243.1
[M+H-H2O]+ 591.44136 242.6
[M+HCOO]- 653.44230 244.3
[M+CH3COO]- 667.45795 261.5
[M+Na-2H]- 629.41877 240.1
[M]+ 608.44355 242.1
[M]- 608.44465 242.1
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.