PubChemLite - 86701-10-2 (C30H49N5O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O

InChI

InChI=1S/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)

InChIKey

HZIRBXILQRLFIK-UHFFFAOYSA-N

Compound name

N-(1,3-dihydroxyoctadec-4-en-2-yl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

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]+	576.37558	246.0
[M+Na]+	598.35752	242.2
[M-H]-	574.36102	243.4
[M+NH4]+	593.40212	249.6
[M+K]+	614.33146	233.8
[M+H-H2O]+	558.36556	239.1
[M+HCOO]-	620.36650	256.4
[M+CH3COO]-	634.38215	251.8
[M+Na-2H]-	596.34297	244.8
[M]+	575.36775	251.3
[M]-	575.36885	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.37558

246.0

[M+Na]+

598.35752

242.2

[M-H]-

574.36102

243.4

[M+NH4]+

593.40212

249.6

[M+K]+

614.33146

233.8

[M+H-H2O]+

558.36556

239.1

[M+HCOO]-

620.36650

256.4

[M+CH3COO]-

634.38215

251.8

[M+Na-2H]-

596.34297

244.8

[M]+

575.36775

251.3

[M]-

575.36885

251.3

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

86701-10-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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