CID 65319

Dihydrobetulinic acid

Structural Information

Molecular Formula
C30H50O3
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
InChI
InChI=1S/C30H50O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKey
PZXJOHSZQAEJFE-FZFNOLFKSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

280
Patents

458.376 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 216.6
[M+Na]+ 481.36522 219.9
[M-H]- 457.36872 217.1
[M+NH4]+ 476.40982 238.8
[M+K]+ 497.33916 213.1
[M+H-H2O]+ 441.37326 209.9
[M+HCOO]- 503.37420 213.6
[M+CH3COO]- 517.38985 220.8
[M+Na-2H]- 479.35067 211.7
[M]+ 458.37545 208.0
[M]- 458.37655 208.0
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