CID 5279077

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

Structural Information

Molecular Formula
C34H50N4O6
SMILES
CCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC1=CC=CC=C1)NC[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H50N4O6/c1-5-6-19-28(36-24-27(23-26-16-11-8-12-17-26)37-33(43)44-34(2,3)4)32(42)38-29(20-21-30(39)40)31(41)35-22-13-18-25-14-9-7-10-15-25/h7-12,14-17,27-29,36H,5-6,13,18-24H2,1-4H3,(H,35,41)(H,37,43)(H,38,42)(H,39,40)/t27-,28-,29-/m0/s1
InChIKey
CTUIBDUPOLJWEG-AWCRTANDSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]hexanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.37305 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.38033 252.0
[M+Na]+ 633.36227 244.5
[M-H]- 609.36577 253.5
[M+NH4]+ 628.40687 237.5
[M+K]+ 649.33621 243.9
[M+H-H2O]+ 593.37031 240.7
[M+HCOO]- 655.37125 229.0
[M+CH3COO]- 669.38690 271.4
[M+Na-2H]- 631.34772 245.8
[M]+ 610.37250 253.5
[M]- 610.37360 253.5
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.