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 201.5
[M+Na]+ 484.16384 203.6
[M-H]- 460.16734 203.9
[M+NH4]+ 479.20844 206.8
[M+K]+ 500.13778 195.4
[M+H-H2O]+ 444.17188 196.4
[M+HCOO]- 506.17282 202.9
[M+CH3COO]- 520.18847 225.2
[M+Na-2H]- 482.14929 205.3
[M]+ 461.17407 199.7
[M]- 461.17517 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.