CID 25108291

Chembl517876

Structural Information

Molecular Formula
C32H33N3O2
SMILES
CC1=CC=CC=C1/C=C/2\CN(C[C@@]3(C2=O)[C@H](CN([C@]34C5=CC=CC=C5NC4=O)C)C6=CC=CC=C6C)C
InChI
InChI=1S/C32H33N3O2/c1-21-11-5-7-13-23(21)17-24-18-34(3)20-31(29(24)36)27(25-14-8-6-12-22(25)2)19-35(4)32(31)26-15-9-10-16-28(26)33-30(32)37/h5-17,27H,18-20H2,1-4H3,(H,33,37)/b24-17+/t27-,31+,32+/m1/s1
InChIKey
FZKFEVNLPLZRKX-WPMCYZOZSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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]+ 492.264536 227.5
[M+Na]+ 514.246478 235.8
[M-H]- 490.249984 237.4
[M+NH4]+ 509.291083 238.9
[M+K]+ 530.220418 225.6
[M+H-H2O]+ 474.254520 214.9
[M+HCOO]- 536.255461 237.3
[M+CH3COO]- 550.271111 233.9
[M+Na-2H]- 512.231926 220.0
[M]+ 491.25671142 222.2
[M]- 491.25780858 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.