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

107
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

patents stripe