CID 44593466

Chembl512191

Structural Information

Molecular Formula
C32H33N3O2
SMILES
CC1=CC=C(C=C1)/C=C/2\CN(C[C@@]3(C2=O)[C@H](CN([C@]34C5=CC=CC=C5NC4=O)C)C6=CC=C(C=C6)C)C
InChI
InChI=1S/C32H33N3O2/c1-21-9-13-23(14-10-21)17-25-18-34(3)20-31(29(25)36)27(24-15-11-22(2)12-16-24)19-35(4)32(31)26-7-5-6-8-28(26)33-30(32)37/h5-17,27H,18-20H2,1-4H3,(H,33,37)/b25-17+/t27-,31+,32+/m1/s1
InChIKey
GPMWWERZJYJEOP-ROADIDSGSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

491.25726 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.26454 227.5
[M+Na]+ 514.24648 235.8
[M-H]- 490.24998 237.4
[M+NH4]+ 509.29108 238.9
[M+K]+ 530.22042 225.6
[M+H-H2O]+ 474.25452 214.9
[M+HCOO]- 536.25546 237.3
[M+CH3COO]- 550.27111 233.9
[M+Na-2H]- 512.23193 220.0
[M]+ 491.25671 222.2
[M]- 491.25781 222.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.