CID 476812

1h-[1,2,3]triazole-4,5-dicarbaldehyde-bis[l-phenylalanine-t-butyl ester

Structural Information

Molecular Formula
C30H37N5O6
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NNN=C2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C30H37N5O6/c1-29(2,3)40-27(38)21(17-19-13-9-7-10-14-19)31-25(36)23-24(34-35-33-23)26(37)32-22(28(39)41-30(4,5)6)18-20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,31,36)(H,32,37)(H,33,34,35)/t21-,22-/m0/s1
InChIKey
JRUINFIVQWXQDZ-VXKWHMMOSA-N
Compound name
tert-butyl (2S)-2-[[5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2H-triazole-4-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.2744 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.28168 231.2
[M+Na]+ 586.26362 229.2
[M-H]- 562.26712 235.3
[M+NH4]+ 581.30822 230.4
[M+K]+ 602.23756 228.1
[M+H-H2O]+ 546.27166 220.7
[M+HCOO]- 608.27260 241.8
[M+CH3COO]- 622.28825 253.3
[M+Na-2H]- 584.24907 229.6
[M]+ 563.27385 233.1
[M]- 563.27495 233.1
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.