PubChemLite - Dimoracin (C38H32O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(C(OC3=CC(=CC(=C23)O)C4=CC5=C(O4)C=C(C=C5)O)C6=C(C=C(C=C6O)C7=CC8=C(O7)C=C(C=C8)O)O)C(C1)(C)C

InChI

InChI=1S/C38H32O8/c1-18-8-25-34-26(41)11-22(30-13-20-5-7-24(40)16-32(20)45-30)14-33(34)46-37(36(25)38(2,3)17-18)35-27(42)9-21(10-28(35)43)29-12-19-4-6-23(39)15-31(19)44-29/h4-16,25,36-37,39-43H,17H2,1-3H3

InChIKey

GKHRLTCUMXVTAV-UHFFFAOYSA-N

Compound name

5-(6-hydroxy-1-benzofuran-2-yl)-2-[1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]benzene-1,3-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]+	617.21698	247.4
[M+Na]+	639.19892	257.1
[M-H]-	615.20242	261.9
[M+NH4]+	634.24352	251.7
[M+K]+	655.17286	255.5
[M+H-H2O]+	599.20696	238.5
[M+HCOO]-	661.20790	254.1
[M+CH3COO]-	675.22355	253.8
[M+Na-2H]-	637.18437	243.4
[M]+	616.20915	254.3
[M]-	616.21025	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.21698

247.4

[M+Na]+

639.19892

257.1

[M-H]-

615.20242

261.9

[M+NH4]+

634.24352

251.7

[M+K]+

655.17286

255.5

[M+H-H2O]+

599.20696

238.5

[M+HCOO]-

661.20790

254.1

[M+CH3COO]-

675.22355

253.8

[M+Na-2H]-

637.18437

243.4

[M]+

616.20915

254.3

[M]-

616.21025

254.3

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

Dimoracin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe