CID 5493639

Succinyl-ala-ala-pro-phe-para-nitroaniline

Structural Information

Molecular Formula
C31H39N7O9
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CNCCC(=O)O
InChI
InChI=1S/C31H39N7O9/c1-19(33-26(39)18-32-15-14-27(40)41)28(42)34-20(2)31(45)37-16-6-9-25(37)30(44)36-24(17-21-7-4-3-5-8-21)29(43)35-22-10-12-23(13-11-22)38(46)47/h3-5,7-8,10-13,19-20,24-25,32H,6,9,14-18H2,1-2H3,(H,33,39)(H,34,42)(H,35,43)(H,36,44)(H,40,41)/t19-,20-,24-,25-/m0/s1
InChIKey
OETXLYKQFXKPCV-WNLYKICVSA-N
Compound name
3-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.28094 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.28822 240.5
[M+Na]+ 676.27016 242.2
[M-H]- 652.27366 244.4
[M+NH4]+ 671.31476 244.8
[M+K]+ 692.24410 240.3
[M+H-H2O]+ 636.27820 220.7
[M+HCOO]- 698.27914 246.0
[M+CH3COO]- 712.29479 271.3
[M+Na-2H]- 674.25561 277.0
[M]+ 653.28039 287.3
[M]- 653.28149 287.3
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.