CID 506760

L-prolinamide, 4-nitro-n-(pyrazinylcarbonyl)-l-phenylalanyl-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C35H41N7O8
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C35H41N7O8/c1-4-25(20-43)38-34(46)30-17-27(50-21-24-8-6-5-7-9-24)19-41(30)35(47)31(22(2)3)40-32(44)28(39-33(45)29-18-36-14-15-37-29)16-23-10-12-26(13-11-23)42(48)49/h5-15,18,20,22,25,27-28,30-31H,4,16-17,19,21H2,1-3H3,(H,38,46)(H,39,45)(H,40,44)/t25-,27+,28-,30-,31-/m0/s1
InChIKey
AGWAYHJFNQPNPV-SMPOVXKUSA-N
Compound name
N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.30164 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.30892 249.0
[M+Na]+ 710.29086 240.4
[M-H]- 686.29436 255.9
[M+NH4]+ 705.33546 241.0
[M+K]+ 726.26480 236.6
[M+H-H2O]+ 670.29890 240.2
[M+HCOO]- 732.29984 260.6
[M+CH3COO]- 746.31549 274.8
[M+Na-2H]- 708.27631 269.0
[M]+ 687.30109 246.1
[M]- 687.30219 246.1
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.