PubChemLite - Brn 4831755 (C28H30N2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)NC2=CC3=C(C=C12)OCCOCCOC4=C(C=C5C(=CC(=O)NC5=C4)C)OCCOCCO3

InChI

InChI=1S/C28H30N2O8/c1-17-11-27(31)29-21-15-25-23(13-19(17)21)35-7-3-33-6-10-38-26-16-22-20(18(2)12-28(32)30-22)14-24(26)36-8-4-34-5-9-37-25/h11-16H,3-10H2,1-2H3,(H,29,31)(H,30,32)

InChIKey

RINIDWXHHKUIAI-UHFFFAOYSA-N

Compound name

15,32-dimethyl-2,5,8,19,22,25-hexaoxa-12,29-diazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,14,16,27,31,33-octaene-13,30-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]+	523.20748	223.9
[M+Na]+	545.18942	231.1
[M-H]-	521.19292	229.2
[M+NH4]+	540.23402	218.1
[M+K]+	561.16336	233.4
[M+H-H2O]+	505.19746	216.7
[M+HCOO]-	567.19840	224.8
[M+CH3COO]-	581.21405	228.2
[M+Na-2H]-	543.17487	225.9
[M]+	522.19965	222.5
[M]-	522.20075	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.20748

223.9

[M+Na]+

545.18942

231.1

[M-H]-

521.19292

229.2

[M+NH4]+

540.23402

218.1

[M+K]+

561.16336

233.4

[M+H-H2O]+

505.19746

216.7

[M+HCOO]-

567.19840

224.8

[M+CH3COO]-

581.21405

228.2

[M+Na-2H]-

543.17487

225.9

[M]+

522.19965

222.5

[M]-

522.20075

222.5

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

Brn 4831755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe