CID 86289929

Gamma-l-glutamyl-s-(hercyn-2-yl)-l-cysteine s-oxide

Structural Information

Molecular Formula
C17H28N5O8S
SMILES
C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p+1/t10-,11-,12-,31?/m0/s1
InChIKey
SJHLSLUUWIBQNS-TYLCEOGASA-O
Compound name
[(1S)-2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-1-carboxyethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

462.16586 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17314 195.3
[M+Na]+ 485.15508 192.9
[M-H]- 461.15858 191.2
[M+NH4]+ 480.19968 206.1
[M+K]+ 501.12902 187.7
[M+H-H2O]+ 445.16312 190.5
[M+HCOO]- 507.16406 196.4
[M+CH3COO]- 521.17971 224.8
[M+Na-2H]- 483.14053 192.5
[M]+ 462.16531 193.2
[M]- 462.16641 193.2
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.