PubChemLite - Daphnodorin b (C30H22O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O

InChI

InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1

InChIKey

JBNFGJOTOPTIDE-RBISFHTESA-N

Compound name

[(2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone

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]+	543.12858	225.0
[M+Na]+	565.11052	231.6
[M-H]-	541.11402	234.1
[M+NH4]+	560.15512	225.9
[M+K]+	581.08446	230.7
[M+H-H2O]+	525.11856	215.8
[M+HCOO]-	587.11950	232.3
[M+CH3COO]-	601.13515	230.8
[M+Na-2H]-	563.09597	222.3
[M]+	542.12075	227.8
[M]-	542.12185	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.12858

225.0

[M+Na]+

565.11052

231.6

[M-H]-

541.11402

234.1

[M+NH4]+

560.15512

225.9

[M+K]+

581.08446

230.7

[M+H-H2O]+

525.11856

215.8

[M+HCOO]-

587.11950

232.3

[M+CH3COO]-

601.13515

230.8

[M+Na-2H]-

563.09597

222.3

[M]+

542.12075

227.8

[M]-

542.12185

227.8

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

Daphnodorin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe