PubChemLite - 105201-55-6 (C40H42O12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C)C

InChI

InChI=1S/C40H42O12/c1-17(2)33-27-13-19(5)35(37(49-23(9)43)29(27)15-31(47-21(7)41)39(33)51-25(11)45)36-20(6)14-28-30(38(36)50-24(10)44)16-32(48-22(8)42)40(52-26(12)46)34(28)18(3)4/h13-18H,1-12H3

InChIKey

MBTWPLWRPAVISC-UHFFFAOYSA-N

Compound name

[3,8-diacetyloxy-6-methyl-4-propan-2-yl-7-(1,6,7-triacetyloxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalen-2-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]+	715.27492	258.4
[M+Na]+	737.25686	269.0
[M+NH4]+	732.30146	287.8
[M+K]+	753.23080	267.7
[M-H]-	713.26036	258.2
[M+Na-2H]-	735.24231	257.4
[M]+	714.26709	259.5
[M]-	714.26819	259.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.27492

258.4

[M+Na]+

737.25686

269.0

[M+NH4]+

732.30146

287.8

[M+K]+

753.23080

267.7

[M-H]-

713.26036

258.2

[M+Na-2H]-

735.24231

257.4

[M]+

714.26709

259.5

[M]-

714.26819

259.5

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

105201-55-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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