CID 5279075

Boc-phe.psi.[ch2nh]-cpa-glu-nhch2ch2ch2-(4f-ph)

Structural Information

Molecular Formula
C34H47FN4O6
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)NCCCC3=CC=C(C=C3)F
InChI
InChI=1S/C34H47FN4O6/c1-34(2,3)45-33(44)38-27(20-24-8-5-4-6-9-24)22-37-29(21-25-11-12-25)32(43)39-28(17-18-30(40)41)31(42)36-19-7-10-23-13-15-26(35)16-14-23/h4-6,8-9,13-16,25,27-29,37H,7,10-12,17-22H2,1-3H3,(H,36,42)(H,38,44)(H,39,43)(H,40,41)/t27-,28-,29-/m0/s1
InChIKey
JYMUIJUMPZUMOZ-AWCRTANDSA-N
Compound name
(4S)-4-[[(2S)-3-cyclopropyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.34796 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35524 233.6
[M+Na]+ 649.33718 229.3
[M-H]- 625.34068 237.9
[M+NH4]+ 644.38178 228.1
[M+K]+ 665.31112 226.4
[M+H-H2O]+ 609.34522 223.9
[M+HCOO]- 671.34616 247.6
[M+CH3COO]- 685.36181 273.0
[M+Na-2H]- 647.32263 228.8
[M]+ 626.34741 236.6
[M]- 626.34851 236.6
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.