CID 3013533

Schembl554507

Structural Information

Molecular Formula
C34H54O5
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)CCC(=O)O)C)CO
InChI
InChI=1S/C34H54O5/c1-21(2)22-12-17-34(20-35)19-18-32(6)23(29(22)34)8-9-25-31(5)15-14-26(39-28(38)11-10-27(36)37)30(3,4)24(31)13-16-33(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
NJYUPWLDHPWCBW-QOMFFSOSSA-N
Compound name
4-[[(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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

542.3971 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.40438 234.2
[M+Na]+ 565.38632 235.6
[M-H]- 541.38982 233.4
[M+NH4]+ 560.43092 252.5
[M+K]+ 581.36026 229.5
[M+H-H2O]+ 525.39436 228.2
[M+HCOO]- 587.39530 229.4
[M+CH3COO]- 601.41095 250.6
[M+Na-2H]- 563.37177 228.0
[M]+ 542.39655 228.0
[M]- 542.39765 228.0
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.