CID 99713

Nsc 186305

Structural Information

Molecular Formula
C28H29NO5S
SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SCC4=CC=CC=C4)OC)OC)OC
InChI
InChI=1S/C28H29NO5S/c1-17(30)29-22-12-10-19-14-24(32-2)27(33-3)28(34-4)26(19)20-11-13-25(23(31)15-21(20)22)35-16-18-8-6-5-7-9-18/h5-9,11,13-15,22H,10,12,16H2,1-4H3,(H,29,30)
InChIKey
GBYSTLGOMHZCPZ-UHFFFAOYSA-N
Compound name
N-(10-benzylsulfanyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.17664 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.18392 223.1
[M+Na]+ 514.16586 228.8
[M-H]- 490.16936 232.9
[M+NH4]+ 509.21046 231.6
[M+K]+ 530.13980 231.8
[M+H-H2O]+ 474.17390 219.0
[M+HCOO]- 536.17484 235.0
[M+CH3COO]- 550.19049 243.0
[M+Na-2H]- 512.15131 220.9
[M]+ 491.17609 225.5
[M]- 491.17719 225.5
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.