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
3
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]+ 329.11925 176.0
[M+Na]+ 351.10119 188.8
[M-H]- 327.10469 180.1
[M+NH4]+ 346.14579 192.3
[M+K]+ 367.07513 178.0
[M+H-H2O]+ 311.10923 170.8
[M+HCOO]- 373.11017 189.1
[M+CH3COO]- 387.12582 204.5
[M+Na-2H]- 349.08664 181.9
[M]+ 328.11142 183.4
[M]- 328.11252 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

No literature data available for this compound.

Patent stripe

patents stripe