CID 57339245

Ergosteryl palmitate

Structural Information

Molecular Formula
C44H74O2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC=C2C1)CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C)C
InChI
InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1
InChIKey
OJDWINNMESMCGK-NXCSPJMSSA-N
Compound name
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

624
Patents

634.5689 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.57618 276.8
[M+Na]+ 657.55812 271.3
[M-H]- 633.56162 275.8
[M+NH4]+ 652.60272 285.9
[M+K]+ 673.53206 262.8
[M+H-H2O]+ 617.56616 267.7
[M+HCOO]- 679.56710 276.2
[M+CH3COO]- 693.58275 276.1
[M+Na-2H]- 655.54357 261.5
[M]+ 634.56835 276.5
[M]- 634.56945 276.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe