CID 492294

Suc-met-glu-glu-cys-oh

Structural Information

Molecular Formula
C22H34N4O12S2
SMILES
CSCC[C@@H](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)NC(=O)CCC(=O)O
InChI
InChI=1S/C22H34N4O12S2/c1-40-9-8-13(23-15(27)4-7-18(32)33)21(36)25-11(2-5-16(28)29)19(34)24-12(3-6-17(30)31)20(35)26-14(10-39)22(37)38/h11-14,39H,2-10H2,1H3,(H,23,27)(H,24,34)(H,25,36)(H,26,35)(H,28,29)(H,30,31)(H,32,33)(H,37,38)/t11-,12-,13-,14-/m0/s1
InChIKey
BIMCKWQWCUHQQD-XUXIUFHCSA-N
Compound name
(4S)-5-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-4-[[(2S)-2-(3-carboxypropanoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.16144 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16872 239.0
[M+Na]+ 633.15066 245.1
[M-H]- 609.15416 248.9
[M+NH4]+ 628.19526 247.9
[M+K]+ 649.12460 242.8
[M+H-H2O]+ 593.15870 237.8
[M+HCOO]- 655.15964 214.2
[M+CH3COO]- 669.17529 261.0
[M+Na-2H]- 631.13611 252.7
[M]+ 610.16089 231.2
[M]- 610.16199 231.2
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.