CID 9543692

Dg(17:1/17:2/0:0)[iso2]

Structural Information

Molecular Formula
C37H66O5
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,15-18,35,38H,3-9,11,13-14,19-34H2,1-2H3/b12-10-,17-15-,18-16-/t35-/m0/s1
InChIKey
MRWHMVMYHONGJP-ADSSOPGOSA-N
Compound name
[(2S)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.491 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.49828 253.3
[M+Na]+ 613.48022 259.5
[M-H]- 589.48372 241.2
[M+NH4]+ 608.52482 256.2
[M+K]+ 629.45416 260.1
[M+H-H2O]+ 573.48826 253.5
[M+HCOO]- 635.48920 257.3
[M+CH3COO]- 649.50485 260.1
[M+Na-2H]- 611.46567 238.0
[M]+ 590.49045 252.2
[M]- 590.49155 252.2
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.