CID 25271616

Ergosteryl oleate

Structural Information

Molecular Formula
C46H76O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1
InChIKey
VVZNLLXLOKRQPH-NZIRWOIASA-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] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

660.58453 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.59181 283.6
[M+Na]+ 683.57375 277.5
[M-H]- 659.57725 282.1
[M+NH4]+ 678.61835 291.5
[M+K]+ 699.54769 268.0
[M+H-H2O]+ 643.58179 274.2
[M+HCOO]- 705.58273 282.4
[M+CH3COO]- 719.59838 280.3
[M+Na-2H]- 681.55920 267.4
[M]+ 660.58398 283.1
[M]- 660.58508 283.1
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