PubChemLite - Neomarchantin a (C28H24O4)

Structural Information

Molecular Formula

SMILES

C1CC2=CC(=C(C=C2)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O

InChI

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

InChIKey

HERFGBJXHYXNRT-UHFFFAOYSA-N

Compound name

2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3,5,7(30),10(29),11,13,16,18,22,25,27-dodecaene-4,17-diol

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	197.6
[M+Na]+	447.15667	191.2
[M-H]-	423.16017	180.6
[M+NH4]+	442.20127	203.4
[M+K]+	463.13061	193.9
[M+H-H2O]+	407.16471	193.8
[M+HCOO]-	469.16565	189.4
[M+CH3COO]-	483.18130	195.1
[M+Na-2H]-	445.14212	204.6
[M]+	424.16690	196.1
[M]-	424.16800	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.17473

197.6

[M+Na]+

447.15667

191.2

[M-H]-

423.16017

180.6

[M+NH4]+

442.20127

203.4

[M+K]+

463.13061

193.9

[M+H-H2O]+

407.16471

193.8

[M+HCOO]-

469.16565

189.4

[M+CH3COO]-

483.18130

195.1

[M+Na-2H]-

445.14212

204.6

[M]+

424.16690

196.1

[M]-

424.16800

196.1

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

Neomarchantin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe