CID 3009471

Chembl363997

Structural Information

Molecular Formula
C34H54O6
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)CO
InChI
InChI=1S/C34H54O6/c1-21(2)22-10-15-34(20-35)17-16-32(6)23(29(22)34)8-9-25-31(5)13-12-26(40-28(38)19-39-18-27(36)37)30(3,4)24(31)11-14-33(25,32)7/h22-26,29,35H,1,8-20H2,2-7H3,(H,36,37)/t22-,23+,24-,25+,26-,29+,31-,32+,33+,34+/m0/s1
InChIKey
DZQCMEUZSIANSF-QOMFFSOSSA-N
Compound name
2-[2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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-oxoethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.392 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.39928 236.6
[M+Na]+ 581.38122 237.7
[M-H]- 557.38472 235.7
[M+NH4]+ 576.42582 254.1
[M+K]+ 597.35516 232.6
[M+H-H2O]+ 541.38926 230.8
[M+HCOO]- 603.39020 231.8
[M+CH3COO]- 617.40585 252.7
[M+Na-2H]- 579.36667 231.1
[M]+ 558.39145 231.9
[M]- 558.39255 231.9
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.