PubChemLite - Glossypol dinitrile deriv. (C42H40N2O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H40N2O12/c1-17(2)31-27-13-19(5)33(39(53-23(9)47)35(27)29(15-43)37(51-21(7)45)41(31)55-25(11)49)34-20(6)14-28-32(18(3)4)42(56-26(12)50)38(52-22(8)46)30(16-44)36(28)40(34)54-24(10)48/h13-14,17-18H,1-12H3

InChIKey

UKHBIBYSWLVSOA-UHFFFAOYSA-N

Compound name

[3,8-diacetyloxy-1-cyano-6-methyl-4-propan-2-yl-7-(1,6,7-triacetyloxy-8-cyano-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]+	765.26538	259.5
[M+Na]+	787.24732	266.3
[M-H]-	763.25082	263.4
[M+NH4]+	782.29192	257.4
[M+K]+	803.22126	264.8
[M+H-H2O]+	747.25536	243.0
[M+HCOO]-	809.25630	262.3
[M+CH3COO]-	823.27195	290.7
[M+Na-2H]-	785.23277	313.4
[M]+	764.25755	318.9
[M]-	764.25865	318.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.26538

259.5

[M+Na]+

787.24732

266.3

[M-H]-

763.25082

263.4

[M+NH4]+

782.29192

257.4

[M+K]+

803.22126

264.8

[M+H-H2O]+

747.25536

243.0

[M+HCOO]-

809.25630

262.3

[M+CH3COO]-

823.27195

290.7

[M+Na-2H]-

785.23277

313.4

[M]+

764.25755

318.9

[M]-

764.25865

318.9

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

Glossypol dinitrile deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe