CID 73743477

6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid

Structural Information

Molecular Formula
C22H26N2O5
SMILES
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)O)NC5=CC(=C(C=C45)OC)OC
InChI
InChI=1S/C22H26N2O5/c1-11-15-9-24-5-4-12-14-7-19(27-2)20(28-3)8-17(14)23-21(12)18(24)6-13(15)16(10-29-11)22(25)26/h7-8,10-11,13,15,18,23H,4-6,9H2,1-3H3,(H,25,26)
InChIKey
PNNGWBVPRZZLPW-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.18417 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.191446 194.0
[M+Na]+ 421.173388 201.0
[M-H]- 397.176894 196.1
[M+NH4]+ 416.217993 205.5
[M+K]+ 437.147328 196.7
[M+H-H2O]+ 381.181430 185.5
[M+HCOO]- 443.182371 200.8
[M+CH3COO]- 457.198021 201.6
[M+Na-2H]- 419.158836 194.1
[M]+ 398.18362142 194.8
[M]- 398.18471858 194.8
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.