PubChemLite - 16-carboxy-17,18,19,20-tetranor-leukotriene e3 (C19H29NO7S)

Structural Information

Molecular Formula

SMILES

C(C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)CC(=O)O

InChI

InChI=1S/C19H29NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-4,6,10,14-16,21H,5,7-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,10-6+/t14-,15-,16+/m0/s1

InChIKey

LDJCPGIDJQSRGG-XFJBKEMKSA-N

Compound name

(5Z,7E,9E,11R,12S)-11-[(2R)-2-amino-2-carboxyethyl]sulfanyl-12-hydroxyhexadeca-5,7,9-trienedioic 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]+	416.17375	200.8
[M+Na]+	438.15569	198.8
[M-H]-	414.15919	199.7
[M+NH4]+	433.20029	202.1
[M+K]+	454.12963	194.0
[M+H-H2O]+	398.16373	193.5
[M+HCOO]-	460.16467	197.5
[M+CH3COO]-	474.18032	217.5
[M+Na-2H]-	436.14114	190.2
[M]+	415.16592	196.2
[M]-	415.16702	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.17375

200.8

[M+Na]+

438.15569

198.8

[M-H]-

414.15919

199.7

[M+NH4]+

433.20029

202.1

[M+K]+

454.12963

194.0

[M+H-H2O]+

398.16373

193.5

[M+HCOO]-

460.16467

197.5

[M+CH3COO]-

474.18032

217.5

[M+Na-2H]-

436.14114

190.2

[M]+

415.16592

196.2

[M]-

415.16702

196.2

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

16-carboxy-17,18,19,20-tetranor-leukotriene e3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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