CID 50986164

1-dehydroxy-23-deoxojessic acid

Structural Information

Molecular Formula
C31H50O3
SMILES
C[C@H](CCC(=C)C(C)C)C1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C
InChI
InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22?,23?,24?,25+,27-,28+,29+,30?,31?/m1/s1
InChIKey
RLRGKMMFFVWPHT-IJTKOOHQSA-N
Compound name
(6S,7S,12S,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

0
Patents

470.376 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.383276 213.8
[M+Na]+ 493.365218 216.5
[M-H]- 469.368724 215.9
[M+NH4]+ 488.409823 229.6
[M+K]+ 509.339158 213.1
[M+H-H2O]+ 453.373260 211.1
[M+HCOO]- 515.374201 211.1
[M+CH3COO]- 529.389851 239.3
[M+Na-2H]- 491.350666 208.5
[M]+ 470.37545142 211.9
[M]- 470.37654858 211.9
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.