CID 492977

Schembl7375543

Structural Information

Molecular Formula
C26H34N4O5S
SMILES
CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)NC3=NCCCCC3)C(=O)O
InChI
InChI=1S/C26H34N4O5S/c1-2-3-16-36(34,35)30-23(26(32)33)17-19-11-13-21(14-12-19)29-25(31)20-8-7-9-22(18-20)28-24-10-5-4-6-15-27-24/h7-9,11-14,18,23,30H,2-6,10,15-17H2,1H3,(H,27,28)(H,29,31)(H,32,33)
InChIKey
QPLWLOWSRGOOEW-UHFFFAOYSA-N
Compound name
2-(butylsulfonylamino)-3-[4-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

514.225 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.23228 222.8
[M+Na]+ 537.21422 220.1
[M-H]- 513.21772 228.6
[M+NH4]+ 532.25882 224.7
[M+K]+ 553.18816 222.5
[M+H-H2O]+ 497.22226 212.2
[M+HCOO]- 559.22320 233.4
[M+CH3COO]- 573.23885 243.4
[M+Na-2H]- 535.19967 221.7
[M]+ 514.22445 218.6
[M]- 514.22555 218.6
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.