CID 337782

Mls003171144

Structural Information

Molecular Formula
C25H31N3O6
SMILES
CC(C)CC(C(=O)NCC(=O)NCC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C25H31N3O6/c1-18(2)13-21(28-25(32)34-17-20-11-7-4-8-12-20)24(31)27-14-22(29)26-15-23(30)33-16-19-9-5-3-6-10-19/h3-12,18,21H,13-17H2,1-2H3,(H,26,29)(H,27,31)(H,28,32)
InChIKey
KBUBKWOCCWWQPP-UHFFFAOYSA-N
Compound name
benzyl 2-[[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.22128 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.22856 214.8
[M+Na]+ 492.21050 212.6
[M-H]- 468.21400 219.2
[M+NH4]+ 487.25510 220.2
[M+K]+ 508.18444 212.0
[M+H-H2O]+ 452.21854 204.0
[M+HCOO]- 514.21948 234.4
[M+CH3COO]- 528.23513 241.5
[M+Na-2H]- 490.19595 211.9
[M]+ 469.22073 216.9
[M]- 469.22183 216.9
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.