CID 3013531

Chembl292426

Structural Information

Molecular Formula
C42H66O8
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)CC(C)(C)C(=O)O)C)COC(=O)C(C)(C)CC(=O)O
InChI
InChI=1S/C42H66O8/c1-25(2)26-14-19-42(24-49-35(48)37(5,6)22-31(43)44)21-20-40(10)27(33(26)42)12-13-29-39(9)17-16-30(50-32(45)23-36(3,4)34(46)47)38(7,8)28(39)15-18-41(29,40)11/h26-30,33H,1,12-24H2,2-11H3,(H,43,44)(H,46,47)/t26-,27+,28-,29+,30-,33+,39-,40+,41+,42+/m0/s1
InChIKey
JPMAZRHKNWTQTO-XXDHCICXSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(3-carboxy-2,2-dimethylpropanoyl)oxymethyl]-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

698.47577 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.48305 259.2
[M+Na]+ 721.46499 256.7
[M-H]- 697.46849 256.2
[M+NH4]+ 716.50959 270.6
[M+K]+ 737.43893 255.5
[M+H-H2O]+ 681.47303 257.6
[M+HCOO]- 743.47397 247.6
[M+CH3COO]- 757.48962 278.8
[M+Na-2H]- 719.45044 255.8
[M]+ 698.47522 257.3
[M]- 698.47632 257.3
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.