CID 383847

168648-78-0

Structural Information

Molecular Formula
C30H27NO6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]3[C@@H](C4=C2C=C(C=C4)OC)OC5=CC(=C(C=C35)O)OCC6=CC=CC=C6
InChI
InChI=1S/C30H27NO6S/c1-19-8-11-22(12-9-19)38(33,34)31-17-25-24-15-27(32)29(36-18-20-6-4-3-5-7-20)16-28(24)37-30(25)23-13-10-21(35-2)14-26(23)31/h3-16,25,30,32H,17-18H2,1-2H3/t25-,30-/m1/s1
InChIKey
AVVNXCKBNDGJRE-FYBSXPHGSA-N
Compound name
(6aS,11aS)-3-methoxy-5-(4-methylphenyl)sulfonyl-9-phenylmethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]quinolin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

529.1559 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.16318 225.9
[M+Na]+ 552.14512 233.4
[M-H]- 528.14862 236.1
[M+NH4]+ 547.18972 232.8
[M+K]+ 568.11906 229.3
[M+H-H2O]+ 512.15316 216.4
[M+HCOO]- 574.15410 234.1
[M+CH3COO]- 588.16975 233.0
[M+Na-2H]- 550.13057 227.5
[M]+ 529.15535 232.5
[M]- 529.15645 232.5
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.