CID 131752418

N,n'-bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine

Structural Information

Molecular Formula
C19H32N4O10S2
SMILES
CC(CSCC(C(=O)O)NC(=O)CCC(C(=O)O)N)SCC(C(=O)O)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C19H32N4O10S2/c1-9(35-8-13(19(32)33)23-15(25)5-3-11(21)17(28)29)6-34-7-12(18(30)31)22-14(24)4-2-10(20)16(26)27/h9-13H,2-8,20-21H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKey
RYMQVKWYNXBGIX-UHFFFAOYSA-N
Compound name
2-amino-5-[[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-2-carboxyethyl]sulfanylpropylsulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

540.156 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.16328 216.7
[M+Na]+ 563.14522 222.6
[M-H]- 539.14872 223.2
[M+NH4]+ 558.18982 220.5
[M+K]+ 579.11916 219.1
[M+H-H2O]+ 523.15326 214.2
[M+HCOO]- 585.15420 192.7
[M+CH3COO]- 599.16985 249.9
[M+Na-2H]- 561.13067 206.3
[M]+ 540.15545 205.9
[M]- 540.15655 205.9
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.