7-s-glutathionyltryptamine-4,5-dione (C20H25N5O8S)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(C(=CN2)CCN)C(=O)C1=O)SC[C@@H](C(=O)N(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)N

InChI

InChI=1S/C20H25N5O8S/c21-4-3-9-6-24-17-13(5-12(26)18(30)16(9)17)34-8-11(23)19(31)25(7-15(28)29)14(27)2-1-10(22)20(32)33/h5-6,10-11,24H,1-4,7-8,21-23H2,(H,28,29)(H,32,33)/t10-,11-/m0/s1

InChIKey

VTJPYXXYZKRIQB-QWRGUYRKSA-N

Compound name

(2S)-2-amino-5-[[(2R)-2-amino-3-[[3-(2-aminoethyl)-4,5-dioxo-1H-indol-7-yl]sulfanyl]propanoyl]-(carboxymethyl)amino]-5-oxopentanoic 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]+	496.149676	209.2
[M+Na]+	518.131618	208.0
[M-H]-	494.135124	206.9
[M+NH4]+	513.176223	213.4
[M+K]+	534.105558	207.5
[M+H-H2O]+	478.139660	201.9
[M+HCOO]-	540.140601	217.0
[M+CH3COO]-	554.156251	247.6
[M+Na-2H]-	516.117066	201.3
[M]+	495.14185142	208.6
[M]-	495.14294858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.149676

209.2

[M+Na]+

518.131618

208.0

[M-H]-

494.135124

206.9

[M+NH4]+

513.176223

213.4

[M+K]+

534.105558

207.5

[M+H-H2O]+

478.139660

201.9

[M+HCOO]-

540.140601

217.0

[M+CH3COO]-

554.156251

247.6

[M+Na-2H]-

516.117066

201.3

[M]+

495.14185142

208.6

[M]-

495.14294858

208.6

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

7-s-glutathionyltryptamine-4,5-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe