PubChemLite - Refchem:914751 (C30H27N3O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC2=C(C=C1)N3C4CC(C(O4)(N5C6=CC=CC=C6C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O

InChI

InChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34)

InChIKey

ZZWAFVPZTZSAEM-UHFFFAOYSA-N

Compound name

methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate

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]+	526.19728	220.5
[M+Na]+	548.17922	232.8
[M-H]-	524.18272	228.1
[M+NH4]+	543.22382	238.0
[M+K]+	564.15316	227.1
[M+H-H2O]+	508.18726	215.4
[M+HCOO]-	570.18820	229.5
[M+CH3COO]-	584.20385	228.7
[M+Na-2H]-	546.16467	219.1
[M]+	525.18945	231.1
[M]-	525.19055	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.19728

220.5

[M+Na]+

548.17922

232.8

[M-H]-

524.18272

228.1

[M+NH4]+

543.22382

238.0

[M+K]+

564.15316

227.1

[M+H-H2O]+

508.18726

215.4

[M+HCOO]-

570.18820

229.5

[M+CH3COO]-

584.20385

228.7

[M+Na-2H]-

546.16467

219.1

[M]+

525.18945

231.1

[M]-

525.19055

231.1

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

Refchem:914751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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