CID 134817017

(3s)-3-acetamido-4-[[(1s)-5-amino-1-[(4-methoxy-4-oxo-butyl)carbamoyl]pentyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C17H30N4O7
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(=O)OC
InChI
InChI=1S/C17H30N4O7/c1-11(22)20-13(10-14(23)24)17(27)21-12(6-3-4-8-18)16(26)19-9-5-7-15(25)28-2/h12-13H,3-10,18H2,1-2H3,(H,19,26)(H,20,22)(H,21,27)(H,23,24)/t12-,13-/m0/s1
InChIKey
RRRUNLKJWVXHPL-STQMWFEESA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.21146 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21874 204.5
[M+Na]+ 425.20068 218.3
[M-H]- 401.20418 214.7
[M+NH4]+ 420.24528 210.6
[M+K]+ 441.17462 209.0
[M+H-H2O]+ 385.20872 187.8
[M+HCOO]- 447.20966 198.0
[M+CH3COO]- 461.22531 232.2
[M+Na-2H]- 423.18613 197.7
[M]+ 402.21091 194.2
[M]- 402.21201 194.2
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.