PubChemLite - Nsc649770 (C22H26N4O5S3)

Structural Information

Molecular Formula

SMILES

CCCN1CN(CSC1=S)C(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)C)C(=O)O

InChI

InChI=1S/C22H26N4O5S3/c1-3-8-24-10-25(11-34-22(24)32)17(13-4-6-14(27)7-5-13)18(28)23-15-19(29)26-16(21(30)31)12(2)9-33-20(15)26/h4-7,15,17,20,27H,3,8-11H2,1-2H3,(H,23,28)(H,30,31)

InChIKey

SIJFNKDGKLZGAX-UHFFFAOYSA-N

Compound name

7-[[2-(4-hydroxyphenyl)-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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]+	523.11378	206.4
[M+Na]+	545.09572	203.7
[M-H]-	521.09922	204.3
[M+NH4]+	540.14032	200.5
[M+K]+	561.06966	199.9
[M+H-H2O]+	505.10376	191.0
[M+HCOO]-	567.10470	196.7
[M+CH3COO]-	581.12035	243.1
[M+Na-2H]-	543.08117	201.2
[M]+	522.10595	211.1
[M]-	522.10705	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.11378

206.4

[M+Na]+

545.09572

203.7

[M-H]-

521.09922

204.3

[M+NH4]+

540.14032

200.5

[M+K]+

561.06966

199.9

[M+H-H2O]+

505.10376

191.0

[M+HCOO]-

567.10470

196.7

[M+CH3COO]-

581.12035

243.1

[M+Na-2H]-

543.08117

201.2

[M]+

522.10595

211.1

[M]-

522.10705

211.1

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

Nsc649770

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe