128-59-6 (C34H16O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC(=C4C5=C(C=CC(=C35)C2=O)C6=C7C4=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)O)O

InChI

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

InChIKey

MGYICCKROPVHMA-UHFFFAOYSA-N

Compound name

30,34-dihydroxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-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	211.9
[M+Na]+	511.094078	220.0
[M-H]-	487.097584	217.1
[M+NH4]+	506.138683	223.9
[M+K]+	527.068018	212.7
[M+H-H2O]+	471.102120	195.6
[M+HCOO]-	533.103061	218.1
[M+CH3COO]-	547.118711	217.7
[M+Na-2H]-	509.079526	219.5
[M]+	488.10431142	216.5
[M]-	488.10540858	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.112136

211.9

[M+Na]+

511.094078

220.0

[M-H]-

487.097584

217.1

[M+NH4]+

506.138683

223.9

[M+K]+

527.068018

212.7

[M+H-H2O]+

471.102120

195.6

[M+HCOO]-

533.103061

218.1

[M+CH3COO]-

547.118711

217.7

[M+Na-2H]-

509.079526

219.5

[M]+

488.10431142

216.5

[M]-

488.10540858

216.5

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

128-59-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe