PubChemLite - 916493-82-8 (C20H17ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C(=O)O

InChI

InChI=1S/C20H17ClN4O4S/c1-9-15-16(11-4-6-12(21)7-5-11)22-13(8-14(26)29-3)18-24-23-10(2)25(18)19(15)30-17(9)20(27)28/h4-7,13H,8H2,1-3H3,(H,27,28)/t13-/m0/s1

InChIKey

LZXZWZXAVDJSIL-ZDUSSCGKSA-N

Compound name

(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-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]+	445.07320	202.5
[M+Na]+	467.05514	215.0
[M-H]-	443.05864	208.8
[M+NH4]+	462.09974	213.4
[M+K]+	483.02908	213.6
[M+H-H2O]+	427.06318	194.5
[M+HCOO]-	489.06412	210.6
[M+CH3COO]-	503.07977	212.0
[M+Na-2H]-	465.04059	198.6
[M]+	444.06537	211.1
[M]-	444.06647	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.07320

202.5

[M+Na]+

467.05514

215.0

[M-H]-

443.05864

208.8

[M+NH4]+

462.09974

213.4

[M+K]+

483.02908

213.6

[M+H-H2O]+

427.06318

194.5

[M+HCOO]-

489.06412

210.6

[M+CH3COO]-

503.07977

212.0

[M+Na-2H]-

465.04059

198.6

[M]+

444.06537

211.1

[M]-

444.06647

211.1

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

916493-82-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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