CID 6443745

29-methylisofucosterol

Structural Information

Molecular Formula
C30H50O
SMILES
CC/C=C(/CC[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)\C(C)C
InChI
InChI=1S/C30H50O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8-/t21-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKey
LVMOSMRIAUDGQC-CDXQRKPWSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-yloct-5-en-2-yl]-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
3
Annotation Hits

1
References

4
Patents

426.38617 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.393446 217.0
[M+Na]+ 449.375388 216.6
[M-H]- 425.378894 217.7
[M+NH4]+ 444.419993 234.6
[M+K]+ 465.349328 209.5
[M+H-H2O]+ 409.383430 210.2
[M+HCOO]- 471.384371 219.2
[M+CH3COO]- 485.400021 233.6
[M+Na-2H]- 447.360836 208.2
[M]+ 426.38562142 209.3
[M]- 426.38671858 209.3
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.