CID 492292

Ac-met-glu-glu-cys-oh

Structural Information

Molecular Formula
C20H32N4O10S2
SMILES
CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C20H32N4O10S2/c1-10(25)21-13(7-8-36-2)19(32)23-11(3-5-15(26)27)17(30)22-12(4-6-16(28)29)18(31)24-14(9-35)20(33)34/h11-14,35H,3-9H2,1-2H3,(H,21,25)(H,22,30)(H,23,32)(H,24,31)(H,26,27)(H,28,29)(H,33,34)/t11-,12-,13-,14-/m0/s1
InChIKey
PSWWASNZDNEMEW-XUXIUFHCSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

552.156 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.16328 230.9
[M+Na]+ 575.14522 238.6
[M-H]- 551.14872 239.4
[M+NH4]+ 570.18982 239.2
[M+K]+ 591.11916 235.3
[M+H-H2O]+ 535.15326 230.3
[M+HCOO]- 597.15420 210.1
[M+CH3COO]- 611.16985 252.7
[M+Na-2H]- 573.13067 220.8
[M]+ 552.15545 222.8
[M]- 552.15655 222.8
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.