CID 333646

N-(tert-butoxycarbonyl)-l-valyl-l-aspartic acid dibenzyl ester

Structural Information

Molecular Formula
C28H36N2O7
SMILES
CC(C)C(C(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H36N2O7/c1-19(2)24(30-27(34)37-28(3,4)5)25(32)29-22(26(33)36-18-21-14-10-7-11-15-21)16-23(31)35-17-20-12-8-6-9-13-20/h6-15,19,22,24H,16-18H2,1-5H3,(H,29,32)(H,30,34)
InChIKey
RRRJTMPSYKCMGZ-UHFFFAOYSA-N
Compound name
dibenzyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.25226 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.25954 224.6
[M+Na]+ 535.24148 222.1
[M-H]- 511.24498 229.0
[M+NH4]+ 530.28608 228.7
[M+K]+ 551.21542 222.9
[M+H-H2O]+ 495.24952 214.7
[M+HCOO]- 557.25046 239.9
[M+CH3COO]- 571.26611 247.4
[M+Na-2H]- 533.22693 220.3
[M]+ 512.25171 229.0
[M]- 512.25281 229.0
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.