CID 489996

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

Structural Information

Molecular Formula
C33H41N3O5
SMILES
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H41N3O5/c1-22(2)16-28(20-37)34-31(38)29(17-23(3)4)35-32(39)30(36-33(40)41-21-24-10-6-5-7-11-24)19-25-14-15-26-12-8-9-13-27(26)18-25/h5-15,18,20,22-23,28-30H,16-17,19,21H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/t28-,29-,30-/m0/s1
InChIKey
WTZNCDMJGHYUGF-DTXPUJKBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

559.3046 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.31188 240.5
[M+Na]+ 582.29382 236.0
[M-H]- 558.29732 244.6
[M+NH4]+ 577.33842 242.8
[M+K]+ 598.26776 234.6
[M+H-H2O]+ 542.30186 229.5
[M+HCOO]- 604.30280 254.5
[M+CH3COO]- 618.31845 263.7
[M+Na-2H]- 580.27927 234.2
[M]+ 559.30405 241.9
[M]- 559.30515 241.9
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

patents stripe