CID 49768265

(1s,2r,3s,5s)-3-[2-(butylamino)-5,6-dichloro-benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol

Structural Information

Molecular Formula
C17H23Cl2N3O3
SMILES
CCCCNC1=NC2=CC(=C(C=C2N1[C@H]3C[C@H]([C@@H]([C@@H]3O)O)CO)Cl)Cl
InChI
InChI=1S/C17H23Cl2N3O3/c1-2-3-4-20-17-21-12-6-10(18)11(19)7-13(12)22(17)14-5-9(8-23)15(24)16(14)25/h6-7,9,14-16,23-25H,2-5,8H2,1H3,(H,20,21)/t9-,14-,15-,16+/m0/s1
InChIKey
CKYJFLRSSVUEKI-XWHFCWOESA-N
Compound name
(1S,2R,3S,5S)-3-[2-(butylamino)-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.11163 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11891 190.2
[M+Na]+ 410.10085 200.0
[M-H]- 386.10435 191.8
[M+NH4]+ 405.14545 203.8
[M+K]+ 426.07479 192.2
[M+H-H2O]+ 370.10889 184.3
[M+HCOO]- 432.10983 198.0
[M+CH3COO]- 446.12548 214.7
[M+Na-2H]- 408.08630 186.7
[M]+ 387.11108 194.2
[M]- 387.11218 194.2
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.