CID 135409015

Nsc653319

Structural Information

Molecular Formula
C30H29N3O3
SMILES
CC1=CC=C(C=C1)/C(=C/C2=C(N=C3C(=N2)C4=CC=CC=C4OC3=O)NC56CC7CC(C5)CC(C7)C6)/O
InChI
InChI=1S/C30H29N3O3/c1-17-6-8-21(9-7-17)24(34)13-23-28(33-30-14-18-10-19(15-30)12-20(11-18)16-30)32-27-26(31-23)22-4-2-3-5-25(22)36-29(27)35/h2-9,13,18-20,34H,10-12,14-16H2,1H3,(H,32,33)/b24-13-
InChIKey
GINCRXVGWZJFPK-CFRMEGHHSA-N
Compound name
3-(1-adamantylamino)-2-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]chromeno[3,4-b]pyrazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.2209 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.22818 200.7
[M+Na]+ 502.21012 202.0
[M-H]- 478.21362 199.9
[M+NH4]+ 497.25472 210.5
[M+K]+ 518.18406 196.5
[M+H-H2O]+ 462.21816 184.4
[M+HCOO]- 524.21910 200.1
[M+CH3COO]- 538.23475 203.8
[M+Na-2H]- 500.19557 209.6
[M]+ 479.22035 201.3
[M]- 479.22145 201.3
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.