PubChemLite - Pctr2(1-) (C27H40N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t22-,23+,24-/m0/s1

InChIKey

WUKLNYKELYBPSU-XFTLILIKSA-N

Compound name

(4Z,7Z,16S,17R,19Z)-16-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-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]+	521.26798	228.2
[M+Na]+	543.24992	236.7
[M-H]-	519.25342	227.2
[M+NH4]+	538.29452	229.4
[M+K]+	559.22386	232.3
[M+H-H2O]+	503.25796	225.9
[M+HCOO]-	565.25890	222.4
[M+CH3COO]-	579.27455	241.2
[M+Na-2H]-	541.23537	216.1
[M]+	520.26015	219.7
[M]-	520.26125	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.26798

228.2

[M+Na]+

543.24992

236.7

[M-H]-

519.25342

227.2

[M+NH4]+

538.29452

229.4

[M+K]+

559.22386

232.3

[M+H-H2O]+

503.25796

225.9

[M+HCOO]-

565.25890

222.4

[M+CH3COO]-

579.27455

241.2

[M+Na-2H]-

541.23537

216.1

[M]+

520.26015

219.7

[M]-

520.26125

219.7

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

Pctr2(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe