PubChemLite - Nsc684698 (C36H34N2O7)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC

InChI

InChI=1S/C36H34N2O7/c1-37-13-12-24-18-32(42-4)34-35(45-31-19-26-23(17-30(31)44-34)11-14-38(2)36(26)40)33(24)27(37)15-21-5-8-25(9-6-21)43-29-16-22(20-39)7-10-28(29)41-3/h5-10,16-20,27H,11-15H2,1-4H3

InChIKey

IYPTVLFIJCXNFC-UHFFFAOYSA-N

Compound name

4-methoxy-3-[4-[(11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,21-hexaen-5-yl)methyl]phenoxy]benzaldehyde

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	607.24388	254.8
[M+Na]+	629.22582	260.1
[M-H]-	605.22932	264.4
[M+NH4]+	624.27042	253.9
[M+K]+	645.19976	257.3
[M+H-H2O]+	589.23386	237.2
[M+HCOO]-	651.23480	258.7
[M+CH3COO]-	665.25045	258.1
[M+Na-2H]-	627.21127	252.1
[M]+	606.23605	258.6
[M]-	606.23715	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.24388

254.8

[M+Na]+

629.22582

260.1

[M-H]-

605.22932

264.4

[M+NH4]+

624.27042

253.9

[M+K]+

645.19976

257.3

[M+H-H2O]+

589.23386

237.2

[M+HCOO]-

651.23480

258.7

[M+CH3COO]-

665.25045

258.1

[M+Na-2H]-

627.21127

252.1

[M]+

606.23605

258.6

[M]-

606.23715

258.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc684698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe