CID 376305

Nsc657020

Structural Information

Molecular Formula
C29H31ClN2O3
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=C(N4)C=C(C=C5)Cl)C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C29H31ClN2O3/c1-29(2,3)15-5-11-19-21(13-15)24-25(26-23(19)20-12-6-16(30)14-22(20)31-26)28(34)32(27(24)33)17-7-9-18(35-4)10-8-17/h6-10,12,14-15,19,21,24-25,31H,5,11,13H2,1-4H3
InChIKey
HGPVCPTYSNSUHM-UHFFFAOYSA-N
Compound name
9-tert-butyl-17-chloro-4-(4-methoxyphenyl)-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

490.20233 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.20961 227.0
[M+Na]+ 513.19155 235.7
[M-H]- 489.19505 233.2
[M+NH4]+ 508.23615 239.6
[M+K]+ 529.16549 226.9
[M+H-H2O]+ 473.19959 218.8
[M+HCOO]- 535.20053 230.4
[M+CH3COO]- 549.21618 233.6
[M+Na-2H]- 511.17700 221.8
[M]+ 490.20178 228.9
[M]- 490.20288 228.9
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.