CID 6448981

155857-36-6

Structural Information

Molecular Formula
C30H27NO6S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=O)/C(=C/C6=CC=CC=C6)/S5(=O)=O
InChI
InChI=1S/C30H27NO6S/c1-17-9-11-23-27-21(16-37-23)24(36-3)15-31-14-20(26(17)27)19-10-12-22(35-2)28-29(32)25(38(33,34)30(19)28)13-18-7-5-4-6-8-18/h4-8,10,12-17,20,23H,9,11H2,1-3H3/b24-15+,25-13-,31-14?
InChIKey
ZJZPZYBRCLQDRF-WTPZIXKZSA-N
Compound name
(2Z)-2-benzylidene-4-methoxy-7-[(12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),10,12-tetraen-9-yl]-1,1-dioxo-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1559 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.16318 217.6
[M+Na]+ 552.14512 223.1
[M-H]- 528.14862 222.6
[M+NH4]+ 547.18972 222.8
[M+K]+ 568.11906 221.3
[M+H-H2O]+ 512.15316 212.3
[M+HCOO]- 574.15410 221.3
[M+CH3COO]- 588.16975 219.0
[M+Na-2H]- 550.13057 211.0
[M]+ 529.15535 220.5
[M]- 529.15645 220.5
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.