PubChemLite - Glabridin dimer (C40H40O8)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=C(C=C(C(=C3)[C@H]4CC5=C(C6=C(C=C5)OC(CC6C7=C(C=C(C(=C7)[C@H]8CC9=C(C2=C(O1)C=C9)OC8)O)O)(C)C)OC4)O)O)C

InChI

InChI=1S/C40H40O8/c1-39(2)15-27-25-11-23(29(41)13-31(25)43)21-10-20-6-8-34-36(38(20)46-18-21)28(16-40(3,4)48-34)26-12-24(30(42)14-32(26)44)22-9-19-5-7-33(47-39)35(27)37(19)45-17-22/h5-8,11-14,21-22,27-28,41-44H,9-10,15-18H2,1-4H3/t21-,22-,27?,28?/m0/s1

InChIKey

BQFHBZCGWQIXCC-SUZCJKPRSA-N

Compound name

(7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-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]+	649.27962	284.3
[M+Na]+	671.26156	292.5
[M-H]-	647.26506	280.2
[M+NH4]+	666.30616	285.8
[M+K]+	687.23550	274.6
[M+H-H2O]+	631.26960	273.6
[M+HCOO]-	693.27054	286.8
[M+CH3COO]-	707.28619	289.1
[M+Na-2H]-	669.24701	293.0
[M]+	648.27179	299.1
[M]-	648.27289	299.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.27962

284.3

[M+Na]+

671.26156

292.5

[M-H]-

647.26506

280.2

[M+NH4]+

666.30616

285.8

[M+K]+

687.23550

274.6

[M+H-H2O]+

631.26960

273.6

[M+HCOO]-

693.27054

286.8

[M+CH3COO]-

707.28619

289.1

[M+Na-2H]-

669.24701

293.0

[M]+

648.27179

299.1

[M]-

648.27289

299.1

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

Glabridin dimer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe