CID 5279079

Boc-phe.psi.[ch2nh]-cpa-glu-nhch2ch2ph

Structural Information

Molecular Formula
C33H46N4O6
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=CC=C3
InChI
InChI=1S/C33H46N4O6/c1-33(2,3)43-32(42)36-26(20-24-12-8-5-9-13-24)22-35-28(21-25-14-15-25)31(41)37-27(16-17-29(38)39)30(40)34-19-18-23-10-6-4-7-11-23/h4-13,25-28,35H,14-22H2,1-3H3,(H,34,40)(H,36,42)(H,37,41)(H,38,39)/t26-,27-,28-/m0/s1
InChIKey
QCEGPMVDAGMSPD-KCHLEUMXSA-N
Compound name
(4S)-4-[[(2S)-3-cyclopropyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]propanoyl]amino]-5-oxo-5-(2-phenylethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.34174 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.34902 227.9
[M+Na]+ 617.33096 223.2
[M-H]- 593.33446 233.4
[M+NH4]+ 612.37556 223.4
[M+K]+ 633.30490 220.8
[M+H-H2O]+ 577.33900 219.1
[M+HCOO]- 639.33994 243.3
[M+CH3COO]- 653.35559 266.7
[M+Na-2H]- 615.31641 224.6
[M]+ 594.34119 231.1
[M]- 594.34229 231.1
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.