CID 39807

Brn 2769207

Structural Information

Molecular Formula
C16H23NO5
SMILES
COC1=C(C(=C2CC(CCCC2=C1)NC(=O)OC)OC)OC
InChI
InChI=1S/C16H23NO5/c1-19-13-8-10-6-5-7-11(17-16(18)22-4)9-12(10)14(20-2)15(13)21-3/h8,11H,5-7,9H2,1-4H3,(H,17,18)
InChIKey
BNPWEZZZLIFSAA-UHFFFAOYSA-N
Compound name
methyl N-(2,3,4-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.15762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.164896 166.3
[M+Na]+ 332.146838 170.9
[M-H]- 308.150344 171.9
[M+NH4]+ 327.191443 181.4
[M+K]+ 348.120778 175.4
[M+H-H2O]+ 292.154880 160.6
[M+HCOO]- 354.155821 186.2
[M+CH3COO]- 368.171471 209.5
[M+Na-2H]- 330.132286 168.7
[M]+ 309.15707142 168.0
[M]- 309.15816858 168.0
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.