PubChemLite - Nsc683762 (C29H34N4O15S)

Structural Information

Molecular Formula

SMILES

CC(=O)N(/N=C/C(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S(=O)(=O)C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=O)N2)C

InChI

InChI=1S/C29H34N4O15S/c1-15(34)33(49(42,43)22-10-8-21(9-11-22)12-23-28(40)32(7)29(41)31-23)30-13-24(45-17(3)36)26(47-19(5)38)27(48-20(6)39)25(46-18(4)37)14-44-16(2)35/h8-13,24-27H,14H2,1-7H3,(H,31,41)/b23-12-,30-13+

InChIKey

GDHOVVUMRDYLKF-PEGUDMRFSA-N

Compound name

[(6E)-6-[acetyl-[4-[(Z)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]sulfonylhydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate

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]+	711.18141	225.5
[M+Na]+	733.16335	226.9
[M-H]-	709.16685	284.7
[M+NH4]+	728.20795	293.4
[M+K]+	749.13729	215.1
[M+H-H2O]+	693.17139	207.1
[M+HCOO]-	755.17233	265.6
[M+CH3COO]-	769.18798	280.0
[M+Na-2H]-	731.14880	246.2
[M]+	710.17358	252.4
[M]-	710.17468	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.18141

225.5

[M+Na]+

733.16335

226.9

[M-H]-

709.16685

284.7

[M+NH4]+

728.20795

293.4

[M+K]+

749.13729

215.1

[M+H-H2O]+

693.17139

207.1

[M+HCOO]-

755.17233

265.6

[M+CH3COO]-

769.18798

280.0

[M+Na-2H]-

731.14880

246.2

[M]+

710.17358

252.4

[M]-

710.17468

252.4

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

Nsc683762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe