PubChemLite - Chembl349452 (C42H38O16)

Structural Information

Molecular Formula

SMILES

CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3OC(=O)C)OC(=O)C)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C42H38O16/c1-15-17(3)51-27-11-25-33(29(53-19(5)43)13-31(55-21(7)45)35(25)41(57-23(9)47)37(27)39(15)49)34-26-12-28-38(40(50)16(2)18(4)52-28)42(58-24(10)48)36(26)32(56-22(8)46)14-30(34)54-20(6)44/h11-18H,1-10H3

InChIKey

HMTMLPWPHDBSMR-UHFFFAOYSA-N

Compound name

[5,8-diacetyloxy-2,3-dimethyl-4-oxo-9-(5,6,8-triacetyloxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-6-yl] acetate

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]+	799.22328	274.6
[M+Na]+	821.20522	279.3
[M-H]-	797.20872	278.4
[M+NH4]+	816.24982	278.3
[M+K]+	837.17916	265.5
[M+H-H2O]+	781.21326	265.4
[M+HCOO]-	843.21420	279.5
[M+CH3COO]-	857.22985	310.3
[M+Na-2H]-	819.19067	298.6
[M]+	798.21545	301.4
[M]-	798.21655	301.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.22328

274.6

[M+Na]+

821.20522

279.3

[M-H]-

797.20872

278.4

[M+NH4]+

816.24982

278.3

[M+K]+

837.17916

265.5

[M+H-H2O]+

781.21326

265.4

[M+HCOO]-

843.21420

279.5

[M+CH3COO]-

857.22985

310.3

[M+Na-2H]-

819.19067

298.6

[M]+

798.21545

301.4

[M]-

798.21655

301.4

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

Chembl349452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe