CID 6914659

{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

Structural Information

Molecular Formula
C19H21NO7S
SMILES
COC(=O)C(CC1=CC=CC=C1)(CC2=CC=C(C=C2)NS(=O)(=O)O)C(=O)OC
InChI
InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
InChIKey
SUACYXRSGYYBGT-UHFFFAOYSA-N
Compound name
[4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

407.10388 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11116 192.2
[M+Na]+ 430.09310 195.9
[M-H]- 406.09660 196.8
[M+NH4]+ 425.13770 201.3
[M+K]+ 446.06704 193.5
[M+H-H2O]+ 390.10114 184.0
[M+HCOO]- 452.10208 206.2
[M+CH3COO]- 466.11773 217.2
[M+Na-2H]- 428.07855 195.6
[M]+ 407.10333 197.6
[M]- 407.10443 197.6
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