CID 471572

Nh2-glu-asp-leu-ala-cooh

Structural Information

Molecular Formula
C18H30N4O9
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C18H30N4O9/c1-8(2)6-11(16(28)20-9(3)18(30)31)22-17(29)12(7-14(25)26)21-15(27)10(19)4-5-13(23)24/h8-12H,4-7,19H2,1-3H3,(H,20,28)(H,21,27)(H,22,29)(H,23,24)(H,25,26)(H,30,31)/t9-,10-,11-,12-/m0/s1
InChIKey
IDUIZYPRKDLJSI-BJDJZHNGSA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.20126 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20854 198.7
[M+Na]+ 469.19048 211.2
[M-H]- 445.19398 213.9
[M+NH4]+ 464.23508 207.7
[M+K]+ 485.16442 204.7
[M+H-H2O]+ 429.19852 198.9
[M+HCOO]- 491.19946 180.0
[M+CH3COO]- 505.21511 240.0
[M+Na-2H]- 467.17593 193.1
[M]+ 446.20071 187.2
[M]- 446.20181 187.2
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.