CID 72326

Betulin

Structural Information

Molecular Formula
C30H50O2
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)CO
InChI
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey
FVWJYYTZTCVBKE-ROUWMTJPSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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
8
Annotation Hits

610
References

8114
Patents

442.38107 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 214.2
[M+Na]+ 465.37029 218.0
[M-H]- 441.37379 214.8
[M+NH4]+ 460.41489 237.2
[M+K]+ 481.34423 209.7
[M+H-H2O]+ 425.37833 206.6
[M+HCOO]- 487.37927 212.2
[M+CH3COO]- 501.39492 218.6
[M+Na-2H]- 463.35574 209.6
[M]+ 442.38052 204.6
[M]- 442.38162 204.6
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