CID 54543568

Ly-338522

Structural Information

Molecular Formula
C27H26N4O3
SMILES
CNCC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O
InChI
InChI=1S/C27H26N4O3/c1-28-14-17-10-11-30-15-20(18-6-2-4-8-22(18)30)24-25(27(33)29-26(24)32)21-16-31(12-13-34-17)23-9-5-3-7-19(21)23/h2-9,15-17,28H,10-14H2,1H3,(H,29,32,33)
InChIKey
ZEYTZKVCOZMUKL-UHFFFAOYSA-N
Compound name
18-(methylaminomethyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

454.2005 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.20778 197.0
[M+Na]+ 477.18972 205.8
[M-H]- 453.19322 199.2
[M+NH4]+ 472.23432 208.3
[M+K]+ 493.16366 201.1
[M+H-H2O]+ 437.19776 193.7
[M+HCOO]- 499.19870 209.0
[M+CH3COO]- 513.21435 204.7
[M+Na-2H]- 475.17517 196.8
[M]+ 454.19995 198.8
[M]- 454.20105 198.8
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.