Vinrdzqkynemsr-uhfffaoysa-n (C31H15NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC4=C5C=CC6=C(C7=CC=CC=C7C(=O)C6=C5N=C4C8=C3C(=CC=C8)C2=O)O

InChI

InChI=1S/C31H15NO3/c33-29-17-7-2-1-6-15(17)23-14-24-16-12-13-22-26(31(35)19-9-4-3-8-18(19)30(22)34)28(16)32-27(24)20-10-5-11-21(29)25(20)23/h1-14,34H

InChIKey

IGHIIBHVFZGONO-UHFFFAOYSA-N

Compound name

13-hydroxy-3-azaoctacyclo[18.11.1.02,18.04,17.05,14.07,12.021,26.028,32]dotriaconta-1(32),2,4,7,9,11,13,15,17,19,21,23,25,28,30-pentadecaene-6,27-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]+	450.112476	205.9
[M+Na]+	472.094418	218.7
[M-H]-	448.097924	214.1
[M+NH4]+	467.139023	220.4
[M+K]+	488.068358	209.3
[M+H-H2O]+	432.102460	193.0
[M+HCOO]-	494.103401	219.8
[M+CH3COO]-	508.119051	215.0
[M+Na-2H]-	470.079866	212.8
[M]+	449.10465142	212.1
[M]-	449.10574858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.112476

205.9

[M+Na]+

472.094418

218.7

[M-H]-

448.097924

214.1

[M+NH4]+

467.139023

220.4

[M+K]+

488.068358

209.3

[M+H-H2O]+

432.102460

193.0

[M+HCOO]-

494.103401

219.8

[M+CH3COO]-

508.119051

215.0

[M+Na-2H]-

470.079866

212.8

[M]+

449.10465142

212.1

[M]-

449.10574858

212.1

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

Vinrdzqkynemsr-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe