PubChemLite - Mahuannin d (C30H24O9)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=C1C(=CC3=C2C4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O

InChI

InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20?,23-,28-,30+/m1/s1

InChIKey

BHGCRZWUKWPRDM-TZVIJXGFSA-N

Compound name

(5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-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]+	529.14928	222.2
[M+Na]+	551.13122	228.5
[M-H]-	527.13472	228.4
[M+NH4]+	546.17582	225.5
[M+K]+	567.10516	228.2
[M+H-H2O]+	511.13926	209.8
[M+HCOO]-	573.14020	221.8
[M+CH3COO]-	587.15585	226.8
[M+Na-2H]-	549.11667	225.9
[M]+	528.14145	222.7
[M]-	528.14255	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.14928

222.2

[M+Na]+

551.13122

228.5

[M-H]-

527.13472

228.4

[M+NH4]+

546.17582

225.5

[M+K]+

567.10516

228.2

[M+H-H2O]+

511.13926

209.8

[M+HCOO]-

573.14020

221.8

[M+CH3COO]-

587.15585

226.8

[M+Na-2H]-

549.11667

225.9

[M]+

528.14145

222.7

[M]-

528.14255

222.7

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

Mahuannin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe