PubChemLite - Rctr3(1-) (C25H37NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t20-,21-,22+,23-/m0/s1

InChIKey

XNFVDGDQGGSJGD-JBUAYWKOSA-N

Compound name

(4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-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]+	480.24144	216.8
[M+Na]+	502.22338	223.1
[M-H]-	478.22688	213.2
[M+NH4]+	497.26798	216.4
[M+K]+	518.19732	219.4
[M+H-H2O]+	462.23142	214.6
[M+HCOO]-	524.23236	211.4
[M+CH3COO]-	538.24801	229.3
[M+Na-2H]-	500.20883	204.9
[M]+	479.23361	209.8
[M]-	479.23471	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.24144

216.8

[M+Na]+

502.22338

223.1

[M-H]-

478.22688

213.2

[M+NH4]+

497.26798

216.4

[M+K]+

518.19732

219.4

[M+H-H2O]+

462.23142

214.6

[M+HCOO]-

524.23236

211.4

[M+CH3COO]-

538.24801

229.3

[M+Na-2H]-

500.20883

204.9

[M]+

479.23361

209.8

[M]-

479.23471

209.8

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

Rctr3(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe