CID 482758

3-({[(5s,17s,8r,14r)-17-hydroxy-14,18,18-trimethyl-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-5-yl]methyl}oxycarbonyl)-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C34H54O5
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@H]([C@@H]3CC2)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)COC(=O)CC(C)(C)C(=O)O
InChI
InChI=1S/C34H54O5/c1-20(2)21-12-16-34(19-39-28(36)18-31(3,4)30(37)38)17-13-22-23-9-11-26-32(5,6)27(35)14-15-33(26,7)25(23)10-8-24(22)29(21)34/h21-27,29,35H,1,8-19H2,2-7H3,(H,37,38)/t21-,22-,23-,24-,25-,26-,27-,29+,33+,34+/m0/s1
InChIKey
OXLDDZVUFQSGPM-DPGLKXGESA-N
Compound name
4-[[(1R,3aR,5aS,5bS,7aR,9S,11aR,11bS,13aS,13bS)-9-hydroxy-8,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.3971 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.40438 236.4
[M+Na]+ 565.38632 235.2
[M-H]- 541.38982 235.1
[M+NH4]+ 560.43092 250.8
[M+K]+ 581.36026 229.8
[M+H-H2O]+ 525.39436 231.2
[M+HCOO]- 587.39530 229.9
[M+CH3COO]- 601.41095 252.1
[M+Na-2H]- 563.37177 229.3
[M]+ 542.39655 228.5
[M]- 542.39765 228.5
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.