Hkklvmurvkxutr-uhfffaoysa-n (C34H16O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=C6C=CC7=C(C8=CC=CC=C8C9=C7C6=C(C(=C54)C=C3)C(=O)C9=O)O

InChI

InChI=1S/C34H16O4/c35-31-20-7-3-1-5-15(20)17-9-12-22-25-18(10-13-23(31)26(17)25)19-11-14-24-28-27(19)30(22)34(38)33(37)29(28)16-6-2-4-8-21(16)32(24)36/h1-14,35-36H

InChIKey

HKKLVMURVKXUTR-UHFFFAOYSA-N

Compound name

12,21-dihydroxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),33-hexadecaene-29,30-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]+	489.112136	214.8
[M+Na]+	511.094078	225.3
[M-H]-	487.097584	221.3
[M+NH4]+	506.138683	227.0
[M+K]+	527.068018	218.2
[M+H-H2O]+	471.102120	198.4
[M+HCOO]-	533.103061	224.7
[M+CH3COO]-	547.118711	221.7
[M+Na-2H]-	509.079526	224.6
[M]+	488.10431142	223.0
[M]-	488.10540858	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.112136

214.8

[M+Na]+

511.094078

225.3

[M-H]-

487.097584

221.3

[M+NH4]+

506.138683

227.0

[M+K]+

527.068018

218.2

[M+H-H2O]+

471.102120

198.4

[M+HCOO]-

533.103061

224.7

[M+CH3COO]-

547.118711

221.7

[M+Na-2H]-

509.079526

224.6

[M]+

488.10431142

223.0

[M]-

488.10540858

223.0

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

Hkklvmurvkxutr-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe