CID 21123654

Remeisterol

Structural Information

Molecular Formula
C30H50O
SMILES
CCC(C)C(=C)C(C)C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C30H50O/c1-8-19(2)22(5)20(3)17-21(4)26-11-12-27-25-10-9-23-18-24(31)13-15-29(23,6)28(25)14-16-30(26,27)7/h9,19-21,24-28,31H,5,8,10-18H2,1-4,6-7H3/t19?,20?,21-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKey
OERZNDZNQUPHIT-ABBVIPMFSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,6-dimethyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.38617 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 216.1
[M+Na]+ 449.37539 215.4
[M-H]- 425.37889 216.7
[M+NH4]+ 444.41999 233.5
[M+K]+ 465.34933 208.9
[M+H-H2O]+ 409.38343 209.8
[M+HCOO]- 471.38437 217.3
[M+CH3COO]- 485.40002 235.1
[M+Na-2H]- 447.36084 206.4
[M]+ 426.38562 207.9
[M]- 426.38672 207.9
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.