CID 15250826

Dehydroeburicoic acid

Structural Information

Molecular Formula
C31H48O3
SMILES
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O
InChI
InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1
InChIKey
ONFPYGOMAADWAT-OXUZYLMNSA-N
Compound name
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

318
Patents

468.36035 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 218.5
[M+Na]+ 491.34957 221.5
[M-H]- 467.35307 219.0
[M+NH4]+ 486.39417 237.8
[M+K]+ 507.32351 215.5
[M+H-H2O]+ 451.35761 214.0
[M+HCOO]- 513.35855 219.9
[M+CH3COO]- 527.37420 239.4
[M+Na-2H]- 489.33502 212.3
[M]+ 468.35980 214.6
[M]- 468.36090 214.6
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.