CID 134817018

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.2271 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.23438 210.2
[M+Na]+ 439.21632 224.9
[M-H]- 415.21982 220.6
[M+NH4]+ 434.26092 218.6
[M+K]+ 455.19026 215.7
[M+H-H2O]+ 399.22436 211.5
[M+HCOO]- 461.22530 205.0
[M+CH3COO]- 475.24095 236.4
[M+Na-2H]- 437.20177 203.6
[M]+ 416.22655 201.1
[M]- 416.22765 201.1
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.