CID 13887035

(23r)-isocalysterol

Structural Information

Molecular Formula
C29H46O
SMILES
CC1=C([C@@H]1C[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C
InChI
InChI=1S/C29H46O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-18,21-26,30H,8-16H2,1-6H3/t18-,21+,22+,23-,24-,25+,26+,28+,29-/m1/s1
InChIKey
HBUXJBGKOKXRBP-KHNVBWEVSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1R)-2-methyl-3-propan-2-ylcycloprop-2-en-1-yl]propan-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
1
Annotation Hits

0
References

0
Patents

410.35486 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.36214 202.6
[M+Na]+ 433.34408 207.1
[M-H]- 409.34758 208.2
[M+NH4]+ 428.38868 216.6
[M+K]+ 449.31802 201.0
[M+H-H2O]+ 393.35212 196.8
[M+HCOO]- 455.35306 207.2
[M+CH3COO]- 469.36871 209.0
[M+Na-2H]- 431.32953 196.4
[M]+ 410.35431 200.1
[M]- 410.35541 200.1
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.