CID 461260

Chembl268115

Structural Information

Molecular Formula
C36H58O6
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)C(C)(C)CC(=O)O)C)C(=O)O
InChI
InChI=1S/C36H58O6/c1-21(2)22-12-17-36(29(39)40)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-30(41)31(3,4)20-27(37)38)32(5,6)24(33)13-16-35(25,34)9/h21-26,28H,10-20H2,1-9H3,(H,37,38)(H,39,40)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
InChIKey
JQTXXLPQZJUCSQ-WRFMNRASSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-2,2-dimethylpropanoyl)oxy-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]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

586.42334 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.43062 240.8
[M+Na]+ 609.41256 241.0
[M-H]- 585.41606 239.5
[M+NH4]+ 604.45716 257.3
[M+K]+ 625.38650 237.6
[M+H-H2O]+ 569.42060 237.0
[M+HCOO]- 631.42154 232.9
[M+CH3COO]- 645.43719 259.5
[M+Na-2H]- 607.39801 236.0
[M]+ 586.42279 236.1
[M]- 586.42389 236.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.