CID 165609

14-demethyllanosterol

Structural Information

Molecular Formula
C29H48O
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
InChI
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1
InChIKey
CHGIKSSZNBCNDW-QGBOJXOESA-N
Compound name
(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

429
Patents

412.3705 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.377776 209.9
[M+Na]+ 435.359718 212.6
[M-H]- 411.363224 211.6
[M+NH4]+ 430.404323 230.6
[M+K]+ 451.333658 205.3
[M+H-H2O]+ 395.367760 203.6
[M+HCOO]- 457.368701 213.6
[M+CH3COO]- 471.384351 230.7
[M+Na-2H]- 433.345166 203.7
[M]+ 412.36995142 203.5
[M]- 412.37104858 203.5
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.