CID 501817

1nap-ch2-o-co-asp(nhnh2)-(2s,3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C35H44N6O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NN)NC(=O)OCC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C35H44N6O7/c1-35(2,3)39-32(45)28-17-10-18-41(28)33(46)30(43)26(19-22-11-5-4-6-12-22)37-31(44)27(20-29(42)40-36)38-34(47)48-21-24-15-9-14-23-13-7-8-16-25(23)24/h4-9,11-16,26-28,30,43H,10,17-21,36H2,1-3H3,(H,37,44)(H,38,47)(H,39,45)(H,40,42)/t26-,27-,28-,30-/m0/s1
InChIKey
SZUJAWISSMUKDD-NUISNXNRSA-N
Compound name
naphthalen-1-ylmethyl N-[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-hydrazinyl-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.32715 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.33443 246.2
[M+Na]+ 683.31637 238.2
[M-H]- 659.31987 251.1
[M+NH4]+ 678.36097 243.2
[M+K]+ 699.29031 240.2
[M+H-H2O]+ 643.32441 236.3
[M+HCOO]- 705.32535 256.8
[M+CH3COO]- 719.34100 281.1
[M+Na-2H]- 681.30182 272.4
[M]+ 660.32660 281.9
[M]- 660.32770 281.9
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.