CID 11304895

3-hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate

Structural Information

Molecular Formula
C21H21N3O5S
SMILES
C1=CC2=C(C=C(C=C2)C(=N)N)C(=C1)NC(=O)C3=CC(=CC=C3)S(=O)(=O)OCCCO
InChI
InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
InChIKey
PXERBGNIBOFZOW-UHFFFAOYSA-N
Compound name
3-hydroxypropyl 3-[(7-carbamimidoylnaphthalen-1-yl)carbamoyl]benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.12018 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.12746 195.6
[M+Na]+ 450.10940 199.6
[M-H]- 426.11290 200.4
[M+NH4]+ 445.15400 204.1
[M+K]+ 466.08334 194.6
[M+H-H2O]+ 410.11744 186.8
[M+HCOO]- 472.11838 210.9
[M+CH3COO]- 486.13403 230.0
[M+Na-2H]- 448.09485 199.3
[M]+ 427.11963 196.8
[M]- 427.12073 196.8
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

No patent data available for this compound.