CID 5287468

N-[(2s)-4-methyl-1-oxo-1-{[(4s)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide

Structural Information

Molecular Formula
C26H30N4O6S
SMILES
CC(C)C[C@@H](C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)C2=CC=CC=N2)NC(=O)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
InChIKey
VBPPNJCVXGAZDD-PMACEKPBSA-N
Compound name
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

526.1886 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.19588 224.7
[M+Na]+ 549.17782 225.6
[M-H]- 525.18132 233.6
[M+NH4]+ 544.22242 227.5
[M+K]+ 565.15176 229.0
[M+H-H2O]+ 509.18586 215.4
[M+HCOO]- 571.18680 234.0
[M+CH3COO]- 585.20245 244.6
[M+Na-2H]- 547.16327 223.4
[M]+ 526.18805 224.4
[M]- 526.18915 224.4
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