CID 71050814

Suc-phe-pro-phe-pna

Structural Information

Molecular Formula
C33H35N5O8
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C33H35N5O8/c39-29(17-18-30(40)41)35-27(21-23-10-5-2-6-11-23)33(44)37-19-7-12-28(37)32(43)36-26(20-22-8-3-1-4-9-22)31(42)34-24-13-15-25(16-14-24)38(45)46/h1-6,8-11,13-16,26-28H,7,12,17-21H2,(H,34,42)(H,35,39)(H,36,43)(H,40,41)/t26-,27-,28-/m0/s1
InChIKey
ZAXQJAQQADKISV-KCHLEUMXSA-N
Compound name
4-[[(2S)-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

629.24854 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.25582 238.6
[M+Na]+ 652.23776 230.1
[M-H]- 628.24126 245.9
[M+NH4]+ 647.28236 234.5
[M+K]+ 668.21170 225.4
[M+H-H2O]+ 612.24580 230.8
[M+HCOO]- 674.24674 252.7
[M+CH3COO]- 688.26239 260.7
[M+Na-2H]- 650.22321 235.4
[M]+ 629.24799 232.6
[M]- 629.24909 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

patents stripe