16-oxoresolvin d2 (C22H30O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](C(=O)/C=C/C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)O)O

InChI

InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1

InChIKey

CTWAHHIYDLSAPS-UHJGEWICSA-N

Compound name

(4Z,7S,8E,10Z,12E,14E,17S,19Z)-7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic 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]+	375.216596	196.4
[M+Na]+	397.198538	197.3
[M-H]-	373.202044	190.0
[M+NH4]+	392.243143	192.0
[M+K]+	413.172478	190.1
[M+H-H2O]+	357.206580	190.0
[M+HCOO]-	419.207521	197.1
[M+CH3COO]-	433.223171	210.4
[M+Na-2H]-	395.183986	189.0
[M]+	374.20877142	196.5
[M]-	374.20986858	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.216596

196.4

[M+Na]+

397.198538

197.3

[M-H]-

373.202044

190.0

[M+NH4]+

392.243143

192.0

[M+K]+

413.172478

190.1

[M+H-H2O]+

357.206580

190.0

[M+HCOO]-

419.207521

197.1

[M+CH3COO]-

433.223171

210.4

[M+Na-2H]-

395.183986

189.0

[M]+

374.20877142

196.5

[M]-

374.20986858

196.5

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

16-oxoresolvin d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe