CID 14213589

Triacontyl p-coumarate

Structural Information

Molecular Formula
C39H68O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O
InChI
InChI=1S/C39H68O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36-42-39(41)35-32-37-30-33-38(40)34-31-37/h30-35,40H,2-29,36H2,1H3/b35-32+
InChIKey
DUIIKPOJUKGTSI-LVYIWIAJSA-N
Compound name
triacontyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.51685 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.52413 264.0
[M+Na]+ 607.50607 259.1
[M-H]- 583.50957 260.4
[M+NH4]+ 602.55067 242.0
[M+K]+ 623.48001 250.0
[M+H-H2O]+ 567.51411 252.6
[M+HCOO]- 629.51505 255.6
[M+CH3COO]- 643.53070 261.8
[M+Na-2H]- 605.49152 253.9
[M]+ 584.51630 275.2
[M]- 584.51740 275.2
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.