PubChemLite - Daphnodorin c (C30H22O9)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C3=C(C=C2O)O[C@H]([C@]34C(=O)C5=C(C=C(C=C5O4)O)O)C6=CC=C(C=C6)O)O[C@@H]1C7=CC=C(C=C7)O

InChI

InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)37-22)30(29(38-24)15-3-7-17(32)8-4-15)28(36)25-21(35)11-18(33)12-23(25)39-30/h1-8,11-13,22,29,31-35H,9-10H2/t22-,29-,30+/m0/s1

InChIKey

ISQNBCHHDNWNEQ-TVNVSJRUSA-N

Compound name

(2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one

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]+	527.13368	218.1
[M+Na]+	549.11562	226.4
[M-H]-	525.11912	230.0
[M+NH4]+	544.16022	225.0
[M+K]+	565.08956	225.1
[M+H-H2O]+	509.12366	211.5
[M+HCOO]-	571.12460	224.8
[M+CH3COO]-	585.14025	225.6
[M+Na-2H]-	547.10107	216.8
[M]+	526.12585	220.7
[M]-	526.12695	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.13368

218.1

[M+Na]+

549.11562

226.4

[M-H]-

525.11912

230.0

[M+NH4]+

544.16022

225.0

[M+K]+

565.08956

225.1

[M+H-H2O]+

509.12366

211.5

[M+HCOO]-

571.12460

224.8

[M+CH3COO]-

585.14025

225.6

[M+Na-2H]-

547.10107

216.8

[M]+

526.12585

220.7

[M]-

526.12695

220.7

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

Daphnodorin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe