PubChemLite - Nsc642054 (C24H26N5O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C/C(=N\NC(=O)C[N+](C)(C)C)/C4=C(O3)C=C(C=C4)O

InChI

InChI=1S/C24H25N5O5S/c1-5-33-15-7-9-17-21(11-15)35-24(25-17)26-23(32)20-12-18(27-28-22(31)13-29(2,3)4)16-8-6-14(30)10-19(16)34-20/h6-12H,5,13H2,1-4H3,(H2-,25,26,27,28,30,31,32)/p+1

InChIKey

CWDWZUQUXJAESB-UHFFFAOYSA-O

Compound name

[2-[(2E)-2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-hydroxychromen-4-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

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]+	497.17275	213.9
[M+Na]+	519.15469	219.5
[M-H]-	495.15819	223.5
[M+NH4]+	514.19929	221.7
[M+K]+	535.12863	211.5
[M+H-H2O]+	479.16273	207.3
[M+HCOO]-	541.16367	231.7
[M+CH3COO]-	555.17932	242.8
[M+Na-2H]-	517.14014	222.8
[M]+	496.16492	221.3
[M]-	496.16602	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.17275

213.9

[M+Na]+

519.15469

219.5

[M-H]-

495.15819

223.5

[M+NH4]+

514.19929

221.7

[M+K]+

535.12863

211.5

[M+H-H2O]+

479.16273

207.3

[M+HCOO]-

541.16367

231.7

[M+CH3COO]-

555.17932

242.8

[M+Na-2H]-

517.14014

222.8

[M]+

496.16492

221.3

[M]-

496.16602

221.3

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

Nsc642054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe