CID 3059030

76013-31-5

Structural Information

Molecular Formula
C32H44F3N3O3S
SMILES
CCCCCCCCCC(=O)OCCN1CC[N+](CC1)(CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)[O-]
InChI
InChI=1S/C32H44F3N3O3S/c1-2-3-4-5-6-7-8-14-31(39)41-24-20-36-18-22-38(40,23-19-36)21-11-17-37-27-12-9-10-13-29(27)42-30-16-15-26(25-28(30)37)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
InChIKey
XGHOSDRUMJXXSM-UHFFFAOYSA-N
Compound name
2-[4-oxido-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-4-ium-1-yl]ethyl decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.30554 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.31282 247.1
[M+Na]+ 630.29476 246.7
[M-H]- 606.29826 242.1
[M+NH4]+ 625.33936 248.0
[M+K]+ 646.26870 233.2
[M+H-H2O]+ 590.30280 236.4
[M+HCOO]- 652.30374 243.6
[M+CH3COO]- 666.31939 249.9
[M+Na-2H]- 628.28021 245.8
[M]+ 607.30499 243.3
[M]- 607.30609 243.3
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

No patent data available for this compound.