CID 370355

Nsc643418

Structural Information

Molecular Formula
C29H32N2O3
SMILES
CC(C)(C)C1CC[C@@H]2[C@H](C1)[C@H]3[C@@H](C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC(=CC=C6)OC
InChI
InChI=1S/C29H32N2O3/c1-29(2,3)16-12-13-19-21(14-16)24-25(26-23(19)20-10-5-6-11-22(20)30-26)28(33)31(27(24)32)17-8-7-9-18(15-17)34-4/h5-11,15-16,19,21,24-25,30H,12-14H2,1-4H3/t16?,19-,21+,24+,25+/m1/s1
InChIKey
GGKCKTWFPOXIFG-HGIIELDVSA-N
Compound name
(2S,6S,7S,12R)-9-tert-butyl-4-(3-methoxyphenyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2413 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.24858 217.4
[M+Na]+ 479.23052 224.5
[M-H]- 455.23402 223.6
[M+NH4]+ 474.27512 230.3
[M+K]+ 495.20446 216.6
[M+H-H2O]+ 439.23856 208.8
[M+HCOO]- 501.23950 225.5
[M+CH3COO]- 515.25515 224.3
[M+Na-2H]- 477.21597 213.5
[M]+ 456.24075 216.5
[M]- 456.24185 216.5
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.