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
1
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]+ 462.18190 200.6
[M+Na]+ 484.16384 211.7
[M+NH4]+ 479.20844 206.9
[M+K]+ 500.13778 207.4
[M-H]- 460.16734 205.2
[M+Na-2H]- 482.14929 203.1
[M]+ 461.17407 204.1
[M]- 461.17517 204.1
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.