CID 25271593

Zymosteryl oleate

Structural Information

Molecular Formula
C45H76O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CCC3=C2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C)C
InChI
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1
InChIKey
UQDRGTMESOOVKB-LBIJMCEOSA-N
Compound name
[(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

648.58453 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.59181 280.3
[M+Na]+ 671.57375 273.9
[M-H]- 647.57725 278.5
[M+NH4]+ 666.61835 288.7
[M+K]+ 687.54769 264.1
[M+H-H2O]+ 631.58179 270.7
[M+HCOO]- 693.58273 279.0
[M+CH3COO]- 707.59838 277.3
[M+Na-2H]- 669.55920 264.7
[M]+ 648.58398 278.7
[M]- 648.58508 278.7
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