CID 476814

1h-pyrazole-3,5-dicarbaldehyde bis[l-phenylalanine-lvaline peptidyl-t-butyl ester

Structural Information

Molecular Formula
C41H56N6O8
SMILES
CC(C)[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=NN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C41H56N6O8/c1-24(2)32(38(52)54-40(5,6)7)44-34(48)28(21-26-17-13-11-14-18-26)42-36(50)30-23-31(47-46-30)37(51)43-29(22-27-19-15-12-16-20-27)35(49)45-33(25(3)4)39(53)55-41(8,9)10/h11-20,23-25,28-29,32-33H,21-22H2,1-10H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,46,47)/t28-,29-,32-,33-/m0/s1
InChIKey
BTOMPYLIMZPJOQ-IKFSTVPESA-N
Compound name
tert-butyl (2S)-3-methyl-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.41595 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.42323 256.8
[M+Na]+ 783.40517 261.1
[M-H]- 759.40867 261.5
[M+NH4]+ 778.44977 260.7
[M+K]+ 799.37911 250.3
[M+H-H2O]+ 743.41321 233.1
[M+HCOO]- 805.41415 261.7
[M+CH3COO]- 819.42980 297.2
[M+Na-2H]- 781.39062 282.5
[M]+ 760.41540 298.0
[M]- 760.41650 298.0
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.