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
1
Annotation Hits

16
References

347
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 217.0
[M+Na]+ 491.34957 222.4
[M+NH4]+ 486.39417 228.7
[M+K]+ 507.32351 211.4
[M-H]- 467.35307 217.0
[M+Na-2H]- 489.33502 218.4
[M]+ 468.35980 218.1
[M]- 468.36090 218.1
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