CID 414180

7150-94-9

Structural Information

Molecular Formula
C25H30N2O12
SMILES
CC(=O)OCC(C(C(C(C(C1=NC2=CC=CC=C2N1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H30N2O12/c1-12(28)34-11-20(35-13(2)29)21(36-14(3)30)22(37-15(4)31)23(38-16(5)32)24(39-17(6)33)25-26-18-9-7-8-10-19(18)27-25/h7-10,20-24H,11H2,1-6H3,(H,26,27)
InChIKey
BLEBKZBLEMTVLI-UHFFFAOYSA-N
Compound name
[2,3,4,5,6-pentaacetyloxy-6-(1H-benzimidazol-2-yl)hexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.1799 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.18718 215.9
[M+Na]+ 573.16912 215.4
[M-H]- 549.17262 215.8
[M+NH4]+ 568.21372 239.9
[M+K]+ 589.14306 220.4
[M+H-H2O]+ 533.17716 208.4
[M+HCOO]- 595.17810 217.1
[M+CH3COO]- 609.19375 246.1
[M+Na-2H]- 571.15457 207.9
[M]+ 550.17935 227.6
[M]- 550.18045 227.6
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.