CID 5279054

Boc-phe.psi.[ch2nh]-cpa-glu-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C34H48N4O6
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=CC=C3
InChI
InChI=1S/C34H48N4O6/c1-34(2,3)44-33(43)37-27(21-25-13-8-5-9-14-25)23-36-29(22-26-16-17-26)32(42)38-28(18-19-30(39)40)31(41)35-20-10-15-24-11-6-4-7-12-24/h4-9,11-14,26-29,36H,10,15-23H2,1-3H3,(H,35,41)(H,37,43)(H,38,42)(H,39,40)/t27-,28-,29-/m0/s1
InChIKey
XQQIIVNDPTXMAL-AWCRTANDSA-N
Compound name
(4S)-4-[[(2S)-3-cyclopropyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.35736 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.36464 231.6
[M+Na]+ 631.34658 226.4
[M-H]- 607.35008 236.9
[M+NH4]+ 626.39118 226.6
[M+K]+ 647.32052 223.9
[M+H-H2O]+ 591.35462 222.6
[M+HCOO]- 653.35556 246.6
[M+CH3COO]- 667.37121 269.4
[M+Na-2H]- 629.33203 227.8
[M]+ 608.35681 235.1
[M]- 608.35791 235.1
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.