CID 50986164

Dtxsid00679033

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
3
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]+ 471.38328 212.2
[M+Na]+ 493.36522 218.6
[M+NH4]+ 488.40982 226.2
[M+K]+ 509.33916 208.0
[M-H]- 469.36872 220.4
[M+Na-2H]- 491.35067 217.3
[M]+ 470.37545 217.2
[M]- 470.37655 217.2
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.