CID 9543761

Dg(16:1/21:0/0:0)[iso2]

Structural Information

Molecular Formula
C40H76O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C40H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,38,41H,3-13,15,17-37H2,1-2H3/b16-14-/t38-/m0/s1
InChIKey
XPSNAAVTAFBAPS-KNVMUVLWSA-N
Compound name
[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.5693 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.57658 267.9
[M+Na]+ 659.55852 272.3
[M-H]- 635.56202 252.9
[M+NH4]+ 654.60312 270.0
[M+K]+ 675.53246 275.0
[M+H-H2O]+ 619.56656 267.6
[M+HCOO]- 681.56750 268.9
[M+CH3COO]- 695.58315 270.8
[M+Na-2H]- 657.54397 250.2
[M]+ 636.56875 267.1
[M]- 636.56985 267.1
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.