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 219.2
[M+Na]+ 514.16586 226.4
[M+NH4]+ 509.21046 223.3
[M+K]+ 530.13980 220.3
[M-H]- 490.16936 222.2
[M+Na-2H]- 512.15131 221.5
[M]+ 491.17609 221.5
[M]- 491.17719 221.5
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.