CID 157010015

31-nordehydrolanosterol

Structural Information

Molecular Formula
C28H44O
SMILES
CC1[C@H](CC[C@]2([C@H]1CC=C3C2=CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C)C)O
InChI
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,14,19-20,22-24,26,29H,7,9,11-13,15-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1
InChIKey
KOCCENHALVMYOT-UTTOWGKWSA-N
Compound name
(3S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.3392 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.346476 206.3
[M+Na]+ 419.328418 209.1
[M-H]- 395.331924 208.4
[M+NH4]+ 414.373023 225.8
[M+K]+ 435.302358 201.8
[M+H-H2O]+ 379.336460 199.7
[M+HCOO]- 441.337401 211.9
[M+CH3COO]- 455.353051 227.7
[M+Na-2H]- 417.313866 200.2
[M]+ 396.33865142 200.5
[M]- 396.33974858 200.5
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.