CID 92023828

Ns00117055

Structural Information

Molecular Formula
C23H29N2O6S
SMILES
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C23H28N2O6S/c1-13(25(2,3)22-20(28)18(26)19(27)21(31-22)23(29)30)12-24-14-8-4-6-10-16(14)32-17-11-7-5-9-15(17)24/h4-11,13,18-22,26-28H,12H2,1-3H3/p+1
InChIKey
ABNKYMDJQOWLOF-UHFFFAOYSA-O
Compound name
(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-(1-phenothiazin-10-ylpropan-2-yl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

461.17462 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.181896 201.5
[M+Na]+ 484.163838 203.6
[M-H]- 460.167344 203.9
[M+NH4]+ 479.208443 206.8
[M+K]+ 500.137778 195.4
[M+H-H2O]+ 444.171880 196.4
[M+HCOO]- 506.172821 202.9
[M+CH3COO]- 520.188471 225.2
[M+Na-2H]- 482.149286 205.3
[M]+ 461.17407142 199.7
[M]- 461.17516858 199.7
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.