CID 3006198

Chembl307165

Structural Information

Molecular Formula
C34H29N3O7
SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)C7=NC8=CC=CC=C8N7
InChI
InChI=1S/C34H29N3O7/c1-40-27-11-18(12-28(41-2)32(27)38)29-20-13-25-26(44-16-43-25)14-21(20)31(22-15-42-34(39)30(22)29)35-19-9-7-17(8-10-19)33-36-23-5-3-4-6-24(23)37-33/h3-14,22,29-31,35,38H,15-16H2,1-2H3,(H,36,37)/t22-,29+,30-,31+/m0/s1
InChIKey
XUQCKTRXTTWNFE-AOVYYMIUSA-N
Compound name
(5S,5aS,8aR,9R)-5-[4-(1H-benzimidazol-2-yl)anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

591.20056 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.20784 228.6
[M+Na]+ 614.18978 235.4
[M-H]- 590.19328 243.4
[M+NH4]+ 609.23438 232.0
[M+K]+ 630.16372 233.5
[M+H-H2O]+ 574.19782 221.2
[M+HCOO]- 636.19876 238.4
[M+CH3COO]- 650.21441 235.4
[M+Na-2H]- 612.17523 223.9
[M]+ 591.20001 234.1
[M]- 591.20111 234.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.