CID 179334

Apadoline

Structural Information

Molecular Formula
C23H29N3OS
SMILES
CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN4CCCC4
InChI
InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKey
KXMAIWXPZGQNCR-QGZVFWFLSA-N
Compound name
N-propyl-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

274
Patents

395.20312 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.210396 195.0
[M+Na]+ 418.192338 199.1
[M-H]- 394.195844 199.2
[M+NH4]+ 413.236943 207.4
[M+K]+ 434.166278 192.9
[M+H-H2O]+ 378.200380 186.0
[M+HCOO]- 440.201321 204.3
[M+CH3COO]- 454.216971 202.4
[M+Na-2H]- 416.177786 193.1
[M]+ 395.20257142 194.8
[M]- 395.20366858 194.8
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