CID 501781

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

Structural Information

Molecular Formula
C35H50N4O8S
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)OCC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C35H50N4O8S/c1-35(2,3)38-32(42)29-18-11-19-39(29)33(43)30(40)27(20-23-12-6-5-7-13-23)36-31(41)28(22-48(4,45)46)37-34(44)47-21-25-16-10-15-24-14-8-9-17-26(24)25/h8-10,14-17,23,27-30,40H,5-7,11-13,18-22H2,1-4H3,(H,36,41)(H,37,44)(H,38,42)/t27-,28-,29-,30-/m0/s1
InChIKey
XDQVWTFXVXAHAF-KRCBVYEFSA-N
Compound name
naphthalen-1-ylmethyl N-[(2R)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.33496 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.34224 249.4
[M+Na]+ 709.32418 240.4
[M-H]- 685.32768 252.5
[M+NH4]+ 704.36878 246.5
[M+K]+ 725.29812 241.5
[M+H-H2O]+ 669.33222 242.0
[M+HCOO]- 731.33316 249.4
[M+CH3COO]- 745.34881 276.6
[M+Na-2H]- 707.30963 246.0
[M]+ 686.33441 247.5
[M]- 686.33551 247.5
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.