CID 473110

30-hydroxybetulin

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(=C)CO)CO
InChI
InChI=1S/C30H50O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey
XTNACZMKNVUNAA-ROUWMTJPSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

458.376 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 218.2
[M+Na]+ 481.36522 221.7
[M-H]- 457.36872 217.5
[M+NH4]+ 476.40982 239.9
[M+K]+ 497.33916 213.5
[M+H-H2O]+ 441.37326 211.4
[M+HCOO]- 503.37420 214.9
[M+CH3COO]- 517.38985 221.9
[M+Na-2H]- 479.35067 214.0
[M]+ 458.37545 208.8
[M]- 458.37655 208.8
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