CID 44225260

Chembl551282

Structural Information

Molecular Formula
C26H29N3O2
SMILES
CC1=CC=C(C=C1)[C@H]2[C@@H]3CCCN3[C@@]4([C@@]25CN(CCC5=O)C)C6=CC=CC=C6NC4=O
InChI
InChI=1S/C26H29N3O2/c1-17-9-11-18(12-10-17)23-21-8-5-14-29(21)26(25(23)16-28(2)15-13-22(25)30)19-6-3-4-7-20(19)27-24(26)31/h3-4,6-7,9-12,21,23H,5,8,13-16H2,1-2H3,(H,27,31)/t21-,23-,25+,26-/m0/s1
InChIKey
JSSVYMDBZZIRON-CWMWJYQDSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

415.22598 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.23326 206.0
[M+Na]+ 438.21520 213.8
[M-H]- 414.21870 213.8
[M+NH4]+ 433.25980 223.2
[M+K]+ 454.18914 205.3
[M+H-H2O]+ 398.22324 196.0
[M+HCOO]- 460.22418 215.8
[M+CH3COO]- 474.23983 213.6
[M+Na-2H]- 436.20065 199.2
[M]+ 415.22543 199.8
[M]- 415.22653 199.8
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.