CID 461263

Chembl269279

Structural Information

Molecular Formula
C34H54O7
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)COCC(=O)O)C)C(=O)O
InChI
InChI=1S/C34H54O7/c1-20(2)21-10-15-34(29(38)39)17-16-32(6)22(28(21)34)8-9-24-31(5)13-12-25(41-27(37)19-40-18-26(35)36)30(3,4)23(31)11-14-33(24,32)7/h20-25,28H,8-19H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23-,24+,25-,28+,31-,32+,33+,34-/m0/s1
InChIKey
IUBJBMKYIYQPPZ-PBWYTAEDSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[2-(carboxymethoxy)acetyl]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

574.38696 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.39424 237.7
[M+Na]+ 597.37618 238.2
[M-H]- 573.37968 236.6
[M+NH4]+ 592.42078 254.4
[M+K]+ 613.35012 234.9
[M+H-H2O]+ 557.38422 232.8
[M+HCOO]- 619.38516 232.1
[M+CH3COO]- 633.40081 255.8
[M+Na-2H]- 595.36163 232.1
[M]+ 574.38641 234.1
[M]- 574.38751 234.1
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.