CID 3074269

155857-46-8

Structural Information

Molecular Formula
C29H29N3O5S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(CS5)OC6=CCC7(C=C6)N=NO7
InChI
InChI=1S/C29H29N3O5S/c1-16-4-6-22-26-20(14-35-22)23(34-3)13-30-12-19(25(16)26)18-5-7-21(33-2)27-24(15-38-28(18)27)36-17-8-10-29(11-9-17)31-32-37-29/h5,7-10,12-14,16,19,22,24H,4,6,11,15H2,1-3H3/b23-13+,30-12?
InChIKey
BNLPCSSVKVWDTH-PWCWEDBWSA-N
Compound name
(12E)-13-methoxy-9-[4-methoxy-3-(1-oxa-2,3-diazaspiro[3.5]nona-2,5,7-trien-7-yloxy)-2,3-dihydro-1-benzothiophen-7-yl]-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.1828 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.19008 197.5
[M+Na]+ 554.17202 200.5
[M+NH4]+ 549.21662 198.9
[M+K]+ 570.14596 198.2
[M-H]- 530.17552 198.9
[M+Na-2H]- 552.15747 197.2
[M]+ 531.18225 198.2
[M]- 531.18335 198.2
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.