CID 164302

7-s-glutathionyltryptamine-4,5-dione

Structural Information

Molecular Formula
C20H25N5O8S
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.1424 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.14968 209.2
[M+Na]+ 518.13162 208.0
[M-H]- 494.13512 206.9
[M+NH4]+ 513.17622 213.4
[M+K]+ 534.10556 207.5
[M+H-H2O]+ 478.13966 201.9
[M+HCOO]- 540.14060 217.0
[M+CH3COO]- 554.15625 247.6
[M+Na-2H]- 516.11707 201.3
[M]+ 495.14185 208.6
[M]- 495.14295 208.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.