CID 381739

Nsc668599

Structural Information

Molecular Formula
C27H28N2O3
SMILES
CC1CCC2C(C1)C3C(C4=C2C5=C(N4)C=CC(=C5)C)C(=O)N(C3=O)C6=CC(=CC=C6)OC
InChI
InChI=1S/C27H28N2O3/c1-14-7-9-18-19(11-14)23-24(25-22(18)20-12-15(2)8-10-21(20)28-25)27(31)29(26(23)30)16-5-4-6-17(13-16)32-3/h4-6,8,10,12-14,18-19,23-24,28H,7,9,11H2,1-3H3
InChIKey
NANZBUUOWZZXFV-UHFFFAOYSA-N
Compound name
4-(3-methoxyphenyl)-9,16-dimethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.21 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.21728 207.3
[M+Na]+ 451.19922 216.0
[M-H]- 427.20272 214.0
[M+NH4]+ 446.24382 221.5
[M+K]+ 467.17316 207.6
[M+H-H2O]+ 411.20726 198.4
[M+HCOO]- 473.20820 217.8
[M+CH3COO]- 487.22385 215.3
[M+Na-2H]- 449.18467 202.5
[M]+ 428.20945 206.8
[M]- 428.21055 206.8
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.