CID 473107

Chembl139822

Structural Information

Molecular Formula
C39H62O5
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)O)C)COC(=O)CC6(CCCC6)CC(=O)O
InChI
InChI=1S/C39H62O5/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/h26-30,33,40H,1,8-24H2,2-7H3,(H,41,42)/t26-,27+,28-,29+,30-,33+,35-,36+,37+,39+/m0/s1
InChIKey
XSAMABQUHSJOFO-UPRPEAFSSA-N
Compound name
2-[1-[2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysen-3a-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.4597 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.46698 252.0
[M+Na]+ 633.44892 252.0
[M-H]- 609.45242 253.3
[M+NH4]+ 628.49352 270.4
[M+K]+ 649.42286 244.7
[M+H-H2O]+ 593.45696 245.3
[M+HCOO]- 655.45790 244.9
[M+CH3COO]- 669.47355 260.2
[M+Na-2H]- 631.43437 242.0
[M]+ 610.45915 243.6
[M]- 610.46025 243.6
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.