PubChemLite - Einecs 265-395-6 (C35H17NO)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C3C=CC4=C5C=CC6=CC7=CC=CC=C7C8=CC9=C(C5=C68)C1=C(C=C2C3=C41)N=CO9

InChI

InChI=1S/C35H17NO/c1-3-7-22-18(5-1)13-20-9-11-24-25-12-10-21-14-19-6-2-4-8-23(19)27-16-29-35(33(25)31(21)27)34-28(36-17-37-29)15-26(22)30(20)32(24)34/h1-17H

InChIKey

MJDYGVAGHGNGJZ-UHFFFAOYSA-N

Compound name

19-oxa-21-azadecacyclo[22.11.1.14,8.02,22.03,18.05,35.010,15.025,30.032,36.016,37]heptatriaconta-1(36),2(22),3(18),4(37),5(35),6,8,10,12,14,16,20,23,25,27,29,31,33-octadecaene

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]+	468.13828	210.5
[M+Na]+	490.12022	222.4
[M-H]-	466.12372	219.7
[M+NH4]+	485.16482	223.4
[M+K]+	506.09416	216.3
[M+H-H2O]+	450.12826	198.3
[M+HCOO]-	512.12920	221.2
[M+CH3COO]-	526.14485	218.2
[M+Na-2H]-	488.10567	223.1
[M]+	467.13045	218.0
[M]-	467.13155	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.13828

210.5

[M+Na]+

490.12022

222.4

[M-H]-

466.12372

219.7

[M+NH4]+

485.16482

223.4

[M+K]+

506.09416

216.3

[M+H-H2O]+

450.12826

198.3

[M+HCOO]-

512.12920

221.2

[M+CH3COO]-

526.14485

218.2

[M+Na-2H]-

488.10567

223.1

[M]+

467.13045

218.0

[M]-

467.13155

218.0

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

Einecs 265-395-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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