CID 5279076

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

Structural Information

Molecular Formula
C33H45FN4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)CN[C@@H](CC2CC2)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCC3=CC=C(C=C3)F
InChI
InChI=1S/C33H45FN4O6/c1-33(2,3)44-32(43)37-26(19-23-7-5-4-6-8-23)21-36-28(20-24-9-10-24)31(42)38-27(15-16-29(39)40)30(41)35-18-17-22-11-13-25(34)14-12-22/h4-8,11-14,24,26-28,36H,9-10,15-21H2,1-3H3,(H,35,41)(H,37,43)(H,38,42)(H,39,40)/t26-,27-,28-/m0/s1
InChIKey
LJXMTGQLWABHGO-KCHLEUMXSA-N
Compound name
(4S)-4-[[(2S)-3-cyclopropyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]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

612.33234 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33962 229.9
[M+Na]+ 635.32156 226.0
[M-H]- 611.32506 234.4
[M+NH4]+ 630.36616 225.0
[M+K]+ 651.29550 223.2
[M+H-H2O]+ 595.32960 220.3
[M+HCOO]- 657.33054 244.2
[M+CH3COO]- 671.34619 270.4
[M+Na-2H]- 633.30701 225.5
[M]+ 612.33179 232.6
[M]- 612.33289 232.6
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.