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

15
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.