CID 70788955

Gammaglucys(ian)gly(1-)

Structural Information

Molecular Formula
C20H23N5O6S
SMILES
C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/t13-,15-,16?/m0/s1
InChIKey
IYKWLNJKMRZQJG-JFXOEICMSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[cyano(1H-indol-3-yl)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

461.1369 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.14418 200.0
[M+Na]+ 484.12612 201.1
[M+NH4]+ 479.17072 197.4
[M+K]+ 500.10006 198.4
[M-H]- 460.12962 189.3
[M+Na-2H]- 482.11157 195.6
[M]+ 461.13635 195.6
[M]- 461.13745 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.