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 217.2
[M+Na]+ 484.12612 218.5
[M-H]- 460.12962 214.3
[M+NH4]+ 479.17072 221.8
[M+K]+ 500.10006 216.2
[M+H-H2O]+ 444.13416 202.7
[M+HCOO]- 506.13510 223.1
[M+CH3COO]- 520.15075 239.9
[M+Na-2H]- 482.11157 211.3
[M]+ 461.13635 211.8
[M]- 461.13745 211.8
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.