CID 42608300

(+)-12-neophoen-3beta-ol

Structural Information

Molecular Formula
C30H50O
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C
InChI
InChI=1S/C30H50O/c1-19(2)20-9-10-21-22-11-12-24-28(6)15-14-25(31)26(3,4)23(28)13-16-30(24,8)29(22,7)18-17-27(20,21)5/h11,19-21,23-25,31H,9-10,12-18H2,1-8H3/t20-,21+,23?,24-,25+,27-,28+,29-,30-/m1/s1
InChIKey
HYGMPNYQUDVYCA-SQSYOYSUSA-N
Compound name
(3R,3aR,5aS,5bR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.38617 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 209.8
[M+Na]+ 449.37539 214.8
[M-H]- 425.37889 212.4
[M+NH4]+ 444.41999 234.4
[M+K]+ 465.34933 206.9
[M+H-H2O]+ 409.38343 201.2
[M+HCOO]- 471.38437 210.5
[M+CH3COO]- 485.40002 215.5
[M+Na-2H]- 447.36084 205.9
[M]+ 426.38562 202.3
[M]- 426.38672 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.