CID 10003607

Lupan-3beta,20-diol

Structural Information

Molecular Formula
C30H52O2
SMILES
C[C@]12CC[C@H]([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(C)(C)O
InChI
InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1
InChIKey
YDNYDUBBAZTLTQ-LIVJDELJSA-N
Compound name
(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-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

2
References

34
Patents

444.39673 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.40401 215.5
[M+Na]+ 467.38595 219.7
[M-H]- 443.38945 216.3
[M+NH4]+ 462.43055 238.7
[M+K]+ 483.35989 212.3
[M+H-H2O]+ 427.39399 208.5
[M+HCOO]- 489.39493 212.8
[M+CH3COO]- 503.41058 220.2
[M+Na-2H]- 465.37140 213.7
[M]+ 444.39618 207.0
[M]- 444.39728 207.0
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