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 232.7
[M+Na]+ 663.17252 232.2
[M-H]- 639.17602 235.0
[M+NH4]+ 658.21712 235.4
[M+K]+ 679.14646 229.4
[M+H-H2O]+ 623.18056 216.4
[M+HCOO]- 685.18150 236.7
[M+CH3COO]- 699.19715 271.7
[M+Na-2H]- 661.15797 267.2
[M]+ 640.18275 267.4
[M]- 640.18385 267.4
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.