CID 512489

Nh2-met-glu-glu-cys-oh

Structural Information

Molecular Formula
C18H30N4O9S2
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)N
InChI
InChI=1S/C18H30N4O9S2/c1-33-7-6-9(19)15(27)20-10(2-4-13(23)24)16(28)21-11(3-5-14(25)26)17(29)22-12(8-32)18(30)31/h9-12,32H,2-8,19H2,1H3,(H,20,27)(H,21,28)(H,22,29)(H,23,24)(H,25,26)(H,30,31)/t9-,10-,11-,12-/m0/s1
InChIKey
RFBCUFZYMZBRCS-BJDJZHNGSA-N
Compound name
(4S)-4-[[(2S)-2-amino-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

0
References

0
Patents

510.14542 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.15270 219.1
[M+Na]+ 533.13464 226.5
[M-H]- 509.13814 225.4
[M+NH4]+ 528.17924 224.1
[M+K]+ 549.10858 222.1
[M+H-H2O]+ 493.14268 217.7
[M+HCOO]- 555.14362 200.0
[M+CH3COO]- 569.15927 245.2
[M+Na-2H]- 531.12009 209.2
[M]+ 510.14487 209.6
[M]- 510.14597 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.