CID 157009922

1-beta-hydroxyeuscaphic acid

Structural Information

Molecular Formula
C30H48O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4([C@@H]([C@H]([C@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18?,19?,20+,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1
InChIKey
VULLSLYDWNGNKZ-RIXBZXPUSA-N
Compound name
(1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

504.3451 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.352376 220.7
[M+Na]+ 527.334318 226.7
[M-H]- 503.337824 218.4
[M+NH4]+ 522.378923 239.8
[M+K]+ 543.308258 222.0
[M+H-H2O]+ 487.342360 214.7
[M+HCOO]- 549.343301 213.8
[M+CH3COO]- 563.358951 240.9
[M+Na-2H]- 525.319766 220.5
[M]+ 504.34455142 214.8
[M]- 504.34564858 214.8
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.