CID 134816959

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

Structural Information

Molecular Formula
C18H32N4O7
SMILES
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(=O)OC
InChI
InChI=1S/C18H32N4O7/c1-12(23)21-14(8-9-15(24)25)18(28)22-13(6-3-4-10-19)17(27)20-11-5-7-16(26)29-2/h13-14H,3-11,19H2,1-2H3,(H,20,27)(H,21,23)(H,22,28)(H,24,25)/t13-,14-/m0/s1
InChIKey
QXDWCUXWICAPAA-KBPBESRZSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.2271 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.23438 208.0
[M+Na]+ 439.21632 221.6
[M-H]- 415.21982 217.8
[M+NH4]+ 434.26092 214.1
[M+K]+ 455.19026 212.7
[M+H-H2O]+ 399.22436 208.1
[M+HCOO]- 461.22530 201.1
[M+CH3COO]- 475.24095 235.1
[M+Na-2H]- 437.20177 200.8
[M]+ 416.22655 197.6
[M]- 416.22765 197.6
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.