CID 5311467

Omeprazole sulfenamide

Structural Information

Molecular Formula
C17H18N3O2S
SMILES
CC1=C[N+]2=C(CSN3C2=NC4=C3C=C(C=C4)OC)C(=C1OC)C
InChI
InChI=1S/C17H18N3O2S/c1-10-8-19-15(11(2)16(10)22-4)9-23-20-14-7-12(21-3)5-6-13(14)18-17(19)20/h5-8H,9H2,1-4H3/q+1
InChIKey
NNKKOITVFGCNKQ-UHFFFAOYSA-N
Compound name
5,13-dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

2
Patents

328.11197 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.119246 176.0
[M+Na]+ 351.101188 188.8
[M-H]- 327.104694 180.1
[M+NH4]+ 346.145793 192.3
[M+K]+ 367.075128 178.0
[M+H-H2O]+ 311.109230 170.8
[M+HCOO]- 373.110171 189.1
[M+CH3COO]- 387.125821 204.5
[M+Na-2H]- 349.086636 181.9
[M]+ 328.11142142 183.4
[M]- 328.11251858 183.4
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