PubChemLite - 2-(9r-(15z-docosenoyloxy)-3-methyl-2z-decenoyloxy)-ethanesulfonic acid (C35H64O7S)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](C)CCCCC/C(=C\C(=O)OCCS(=O)(=O)O)/C

InChI

InChI=1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/b10-9-,32-31-/t33-/m1/s1

InChIKey

UVAQPIXHYOHSAY-XOTFYESOSA-N

Compound name

2-[(Z,9R)-9-[(Z)-docos-15-enoyl]oxy-3-methyldec-2-enoyl]oxyethanesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	629.44454	259.3
[M+Na]+	651.42648	263.3
[M-H]-	627.42998	250.2
[M+NH4]+	646.47108	266.0
[M+K]+	667.40042	265.8
[M+H-H2O]+	611.43452	258.3
[M+HCOO]-	673.43546	261.5
[M+CH3COO]-	687.45111	262.2
[M+Na-2H]-	649.41193	243.4
[M]+	628.43671	261.5
[M]-	628.43781	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.44454

259.3

[M+Na]+

651.42648

263.3

[M-H]-

627.42998

250.2

[M+NH4]+

646.47108

266.0

[M+K]+

667.40042

265.8

[M+H-H2O]+

611.43452

258.3

[M+HCOO]-

673.43546

261.5

[M+CH3COO]-

687.45111

262.2

[M+Na-2H]-

649.41193

243.4

[M]+

628.43671

261.5

[M]-

628.43781

261.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(9r-(15z-docosenoyloxy)-3-methyl-2z-decenoyloxy)-ethanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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