CID 9961435

Teglarinad

Structural Information

Molecular Formula
C30H43ClN5O8
SMILES
COCCOCCOCCOCCOC(=O)OC[N+]1=CC=C(C=C1)NC(=NCCCCCCOC2=CC=C(C=C2)Cl)NC#N
InChI
InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)/p+1
InChIKey
RXXJCNMVVRGOJB-UHFFFAOYSA-O
Compound name
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

138
Patents

636.28 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.28728 247.5
[M+Na]+ 659.26922 254.8
[M+NH4]+ 654.31382 246.0
[M+K]+ 675.24316 245.7
[M-H]- 635.27272 242.6
[M+Na-2H]- 657.25467 247.4
[M]+ 636.27945 246.3
[M]- 636.28055 246.3
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

patents stripe