CID 390917

Nsc689138

Structural Information

Molecular Formula
C35H36N2O4
SMILES
CC(C)C1CCC2C(C1)C3C(C4=C2C5=C(N4)C=CC(=C5)OCC6=CC=CC=C6)C(=O)N(C3=O)C7=CC=C(C=C7)OC
InChI
InChI=1S/C35H36N2O4/c1-20(2)22-9-15-26-27(17-22)31-32(35(39)37(34(31)38)23-10-12-24(40-3)13-11-23)33-30(26)28-18-25(14-16-29(28)36-33)41-19-21-7-5-4-6-8-21/h4-8,10-14,16,18,20,22,26-27,31-32,36H,9,15,17,19H2,1-3H3
InChIKey
IJWCSICEPZKPQX-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-16-phenylmethoxy-9-propan-2-yl-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

548.2675 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.27478 236.5
[M+Na]+ 571.25672 241.3
[M-H]- 547.26022 245.1
[M+NH4]+ 566.30132 244.4
[M+K]+ 587.23066 233.2
[M+H-H2O]+ 531.26476 225.2
[M+HCOO]- 593.26570 244.0
[M+CH3COO]- 607.28135 241.3
[M+Na-2H]- 569.24217 228.7
[M]+ 548.26695 236.1
[M]- 548.26805 236.1
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.