CID 6480055

Chembl1183945

Structural Information

Molecular Formula
C31H42N3O4
SMILES
CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4[N+]3=C(N2)N[C@]5([C@H]4C(=O)OC/C=C/C6=CC=CC=C6)CCC[C@H](O5)C
InChI
InChI=1S/C31H41N3O4/c1-3-25-15-7-8-18-30(38-25)21-24-16-17-26-27(28(35)36-20-10-14-23-12-5-4-6-13-23)31(19-9-11-22(2)37-31)33-29(32-30)34(24)26/h4-7,10,12-15,22,24-27H,3,8-9,11,16-21H2,1-2H3,(H,32,33)/p+1/b14-10+/t22-,24+,25+,26-,27-,30+,31-/m1/s1
InChIKey
JFNBLCCNKKPPIU-FCEMJFMLSA-O
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

520.3175 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.32478 233.1
[M+Na]+ 543.30672 233.2
[M-H]- 519.31022 237.8
[M+NH4]+ 538.35132 237.5
[M+K]+ 559.28066 224.3
[M+H-H2O]+ 503.31476 221.8
[M+HCOO]- 565.31570 231.2
[M+CH3COO]- 579.33135 234.5
[M+Na-2H]- 541.29217 230.7
[M]+ 520.31695 221.0
[M]- 520.31805 221.0
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.