CID 131750868

Bis-gamma-glutamylcysteinylbis-beta-alanine

Structural Information

Molecular Formula
C22H36N6O12S2
SMILES
C(CC(=O)NC(CSSCC(C(=O)NCCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCCC(=O)O)C(C(=O)O)N
InChI
InChI=1S/C22H36N6O12S2/c23-11(21(37)38)1-3-15(29)27-13(19(35)25-7-5-17(31)32)9-41-42-10-14(20(36)26-8-6-18(33)34)28-16(30)4-2-12(24)22(39)40/h11-14H,1-10,23-24H2,(H,25,35)(H,26,36)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,37,38)(H,39,40)
InChIKey
NHIHYSIMMYLVDO-UHFFFAOYSA-N
Compound name
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(2-carboxyethylamino)-3-oxopropyl]disulfanyl]-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.1833 Da
Monoisotopic Mass

-9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.19058 233.2
[M+Na]+ 663.17252 239.5
[M+NH4]+ 658.21712 245.6
[M+K]+ 679.14646 230.5
[M-H]- 639.17602 231.2
[M+Na-2H]- 661.15797 258.8
[M]+ 640.18275 236.7
[M]- 640.18385 236.7
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.