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 196.0
[M+Na]+ 554.17202 200.0
[M-H]- 530.17552 200.6
[M+NH4]+ 549.21662 197.0
[M+K]+ 570.14596 201.0
[M+H-H2O]+ 514.18006 188.5
[M+HCOO]- 576.18100 198.1
[M+CH3COO]- 590.19665 197.6
[M+Na-2H]- 552.15747 191.3
[M]+ 531.18225 202.3
[M]- 531.18335 202.3
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.