CID 472437

(2s)-n-[(1s,2r)-3-[2,1,3-benzoxadiazol-4-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C34H37N7O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC=CC5=NON=C54
InChI
InChI=1S/C34H37N7O7S/c1-21(2)19-41(49(46,47)30-14-8-13-25-32(30)40-48-39-25)20-29(42)27(17-22-9-4-3-5-10-22)37-34(45)28(18-31(35)43)38-33(44)26-16-15-23-11-6-7-12-24(23)36-26/h3-16,21,27-29,42H,17-20H2,1-2H3,(H2,35,43)(H,37,45)(H,38,44)/t27-,28-,29+/m0/s1
InChIKey
CZUVOHTZISFIQL-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2,1,3-benzoxadiazol-4-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.2475 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.25478 246.2
[M+Na]+ 710.23672 242.8
[M-H]- 686.24022 252.7
[M+NH4]+ 705.28132 240.3
[M+K]+ 726.21066 244.0
[M+H-H2O]+ 670.24476 236.2
[M+HCOO]- 732.24570 253.0
[M+CH3COO]- 746.26135 282.5
[M+Na-2H]- 708.22217 263.9
[M]+ 687.24695 251.4
[M]- 687.24805 251.4
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.