CID 492291

Ac-glu-met-glu-glu-cys-oh

Structural Information

Molecular Formula
C25H39N5O13S2
SMILES
CC(=O)N[C@@H](CCC(=O)O)C(=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/C25H39N5O13S2/c1-12(31)26-13(3-6-18(32)33)21(38)29-16(9-10-45-2)24(41)28-14(4-7-19(34)35)22(39)27-15(5-8-20(36)37)23(40)30-17(11-44)25(42)43/h13-17,44H,3-11H2,1-2H3,(H,26,31)(H,27,39)(H,28,41)(H,29,38)(H,30,40)(H,32,33)(H,34,35)(H,36,37)(H,42,43)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
JEGOLPZUYLSLLJ-WOYTXXSLSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

681.1986 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.20588 233.4
[M+Na]+ 704.18782 232.7
[M-H]- 680.19132 237.7
[M+NH4]+ 699.23242 236.4
[M+K]+ 720.16176 227.2
[M+H-H2O]+ 664.19586 216.8
[M+HCOO]- 726.19680 237.8
[M+CH3COO]- 740.21245 276.7
[M+Na-2H]- 702.17327 268.5
[M]+ 681.19805 270.0
[M]- 681.19915 270.0
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.