CID 5279202

Schembl14065820

Structural Information

Molecular Formula
C36H41N5O8S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)OC5CCCC5
InChI
InChI=1S/C36H41N5O8S/c1-48-26-16-18-28(19-17-26)50(46,47)41(49-27-12-6-7-13-27)23-33(42)31(21-24-9-3-2-4-10-24)39-36(45)32(22-34(37)43)40-35(44)30-20-15-25-11-5-8-14-29(25)38-30/h2-5,8-11,14-20,27,31-33,42H,6-7,12-13,21-23H2,1H3,(H2,37,43)(H,39,45)(H,40,44)/t31-,32-,33+/m0/s1
InChIKey
HGAIYDOVRVFWKX-XFCANUNOSA-N
Compound name
(2S)-N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

703.2676 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.27488 247.6
[M+Na]+ 726.25682 240.3
[M-H]- 702.26032 255.7
[M+NH4]+ 721.30142 243.0
[M+K]+ 742.23076 241.6
[M+H-H2O]+ 686.26486 237.1
[M+HCOO]- 748.26580 255.5
[M+CH3COO]- 762.28145 283.4
[M+Na-2H]- 724.24227 247.4
[M]+ 703.26705 248.6
[M]- 703.26815 248.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe