CID 6917819

Tubulozole

Structural Information

Molecular Formula
C23H23Cl2N3O4S
SMILES
CCOC(=O)NC1=CC=C(C=C1)SC[C@@H]2CO[C@@](O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)/t18-,23+/m0/s1
InChIKey
OGPIBXIQNMQSPY-FDDCHVKYSA-N
Compound name
ethyl N-[4-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

504
Patents

507.07864 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.08592 216.8
[M+Na]+ 530.06786 224.6
[M-H]- 506.07136 228.3
[M+NH4]+ 525.11246 225.2
[M+K]+ 546.04180 220.7
[M+H-H2O]+ 490.07590 209.1
[M+HCOO]- 552.07684 222.1
[M+CH3COO]- 566.09249 225.1
[M+Na-2H]- 528.05331 213.3
[M]+ 507.07809 226.0
[M]- 507.07919 226.0
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.