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

literature stripe

Patent stripe

patents stripe