CID 489997

Cbz-(2-nal)-(1-nal)-leu-h

Structural Information

Molecular Formula
C39H39N3O5
SMILES
CC(C)C[C@@H](C=O)NC(=O)[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C39H39N3O5/c1-26(2)21-32(24-43)40-38(45)36(34-18-10-16-30-14-8-9-17-33(30)34)42-37(44)35(41-39(46)47-25-27-11-4-3-5-12-27)23-28-19-20-29-13-6-7-15-31(29)22-28/h3-20,22,24,26,32,35-36H,21,23,25H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t32-,35-,36-/m0/s1
InChIKey
PXXBXVDTHHJQPH-PUBVIUOISA-N
Compound name
benzyl N-[(2S)-1-[[(1S)-2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.289 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.29628 250.9
[M+Na]+ 652.27822 247.1
[M-H]- 628.28172 258.6
[M+NH4]+ 647.32282 250.2
[M+K]+ 668.25216 244.2
[M+H-H2O]+ 612.28626 237.7
[M+HCOO]- 674.28720 265.1
[M+CH3COO]- 688.30285 274.3
[M+Na-2H]- 650.26367 249.3
[M]+ 629.28845 252.0
[M]- 629.28955 252.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.