PubChemLite - 243670-16-8 (C34H28N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C4=C(C=C(C=C4)OCCCN)C(=O)C5=CC=CC(=C53)C6=C2C(=C1)C(=O)C7=C6C=CC(=C7)OCCCN

InChI

InChI=1S/C34H28N2O4/c35-13-3-15-39-19-10-12-22-27(17-19)33(37)25-7-1-5-23-29-21-11-9-20(40-16-4-14-36)18-28(21)34(38)26-8-2-6-24(32(26)29)30(22)31(23)25/h1-2,5-12,17-18H,3-4,13-16,35-36H2

InChIKey

GLYICBWZRQDSNT-UHFFFAOYSA-N

Compound name

6,19-bis(3-aminopropoxy)heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaene-9,22-dione

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]+	529.21218	233.1
[M+Na]+	551.19412	252.9
[M+NH4]+	546.23872	242.2
[M+K]+	567.16806	239.5
[M-H]-	527.19762	240.6
[M+Na-2H]-	549.17957	237.7
[M]+	528.20435	238.6
[M]-	528.20545	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.21218

233.1

[M+Na]+

551.19412

252.9

[M+NH4]+

546.23872

242.2

[M+K]+

567.16806

239.5

[M-H]-

527.19762

240.6

[M+Na-2H]-

549.17957

237.7

[M]+

528.20435

238.6

[M]-

528.20545

238.6

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

243670-16-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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