CID 10325914

Met-gln-cys-asn-ser

Structural Information

Molecular Formula
C20H35N7O9S2
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C20H35N7O9S2/c1-38-5-4-9(21)16(31)24-10(2-3-14(22)29)17(32)27-13(8-37)19(34)25-11(6-15(23)30)18(33)26-12(7-28)20(35)36/h9-13,28,37H,2-8,21H2,1H3,(H2,22,29)(H2,23,30)(H,24,31)(H,25,34)(H,26,33)(H,27,32)(H,35,36)/t9-,10-,11-,12-,13-/m0/s1
InChIKey
UUQPPOHFWMLIGT-VLJOUNFMSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

0
Patents

581.1938 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.20108 231.1
[M+Na]+ 604.18302 231.8
[M-H]- 580.18652 233.5
[M+NH4]+ 599.22762 234.5
[M+K]+ 620.15696 229.4
[M+H-H2O]+ 564.19106 215.0
[M+HCOO]- 626.19200 235.8
[M+CH3COO]- 640.20765 268.7
[M+Na-2H]- 602.16847 267.2
[M]+ 581.19325 271.5
[M]- 581.19435 271.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.