CID 5279078

Boc-(4f-phe).psi.[ch2nh]-cpa-glu-nhch2ch2-(4f-ph)

Structural Information

Molecular Formula
C33H44F2N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)F)CN[C@@H](CC2CC2)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCC3=CC=C(C=C3)F
InChI
InChI=1S/C33H44F2N4O6/c1-33(2,3)45-32(44)38-26(18-22-8-12-25(35)13-9-22)20-37-28(19-23-4-5-23)31(43)39-27(14-15-29(40)41)30(42)36-17-16-21-6-10-24(34)11-7-21/h6-13,23,26-28,37H,4-5,14-20H2,1-3H3,(H,36,42)(H,38,44)(H,39,43)(H,40,41)/t26-,27-,28-/m0/s1
InChIKey
FTYUWFGLQCYGCU-KCHLEUMXSA-N
Compound name
(4S)-4-[[(2S)-3-cyclopropyl-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoyl]amino]-5-[2-(4-fluorophenyl)ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3229 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.33018 231.9
[M+Na]+ 653.31212 228.9
[M-H]- 629.31562 235.4
[M+NH4]+ 648.35672 226.5
[M+K]+ 669.28606 225.6
[M+H-H2O]+ 613.32016 221.6
[M+HCOO]- 675.32110 245.1
[M+CH3COO]- 689.33675 274.1
[M+Na-2H]- 651.29757 226.3
[M]+ 630.32235 234.0
[M]- 630.32345 234.0
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.