74568-07-3 (C28H24O4)

Structural Information

Molecular Formula

SMILES

C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=CC=CC(=C4O)CC5=CC=CC1=C5O)O)O

InChI

InChI=1S/C28H24O4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2

InChIKey

YPNHVQZZPXPQOS-UHFFFAOYSA-N

Compound name

pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrol

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]+	425.17473	200.3
[M+Na]+	447.15667	206.7
[M-H]-	423.16017	196.7
[M+NH4]+	442.20127	210.6
[M+K]+	463.13061	200.7
[M+H-H2O]+	407.16471	196.0
[M+HCOO]-	469.16565	206.6
[M+CH3COO]-	483.18130	205.6
[M+Na-2H]-	445.14212	206.1
[M]+	424.16690	197.7
[M]-	424.16800	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.17473

200.3

[M+Na]+

447.15667

206.7

[M-H]-

423.16017

196.7

[M+NH4]+

442.20127

210.6

[M+K]+

463.13061

200.7

[M+H-H2O]+

407.16471

196.0

[M+HCOO]-

469.16565

206.6

[M+CH3COO]-

483.18130

205.6

[M+Na-2H]-

445.14212

206.1

[M]+

424.16690

197.7

[M]-

424.16800

197.7

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

74568-07-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe