CID 51351698

Chebi:61626

Structural Information

Molecular Formula
C17H31N5O7
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)O)N
InChI
InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12+/m0/s1
InChIKey
XJIDMERGIYRDKC-WHOHXGKFSA-N
Compound name
(2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

417.22235 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22963 207.6
[M+Na]+ 440.21157 222.8
[M+NH4]+ 435.25617 216.2
[M+K]+ 456.18551 217.2
[M-H]- 416.21507 221.7
[M+Na-2H]- 438.19702 219.5
[M]+ 417.22180 213.8
[M]- 417.22290 213.8
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.