PubChemLite - Gossylic nitrile-1,1'-diacetate (C34H32N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H32N2O8/c1-13(2)23-19-9-15(5)25(33(43-17(7)37)27(19)21(11-35)29(39)31(23)41)26-16(6)10-20-24(14(3)4)32(42)30(40)22(12-36)28(20)34(26)44-18(8)38/h9-10,13-14,39-42H,1-8H3

InChIKey

PJGMFCLYZJAAEP-UHFFFAOYSA-N

Compound name

[2-(1-acetyloxy-8-cyano-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-8-cyano-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-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]+	597.22318	243.7
[M+Na]+	619.20512	253.5
[M-H]-	595.20862	246.0
[M+NH4]+	614.24972	245.4
[M+K]+	635.17906	248.0
[M+H-H2O]+	579.21316	228.3
[M+HCOO]-	641.21410	246.3
[M+CH3COO]-	655.22975	268.6
[M+Na-2H]-	617.19057	233.7
[M]+	596.21535	241.0
[M]-	596.21645	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.22318

243.7

[M+Na]+

619.20512

253.5

[M-H]-

595.20862

246.0

[M+NH4]+

614.24972

245.4

[M+K]+

635.17906

248.0

[M+H-H2O]+

579.21316

228.3

[M+HCOO]-

641.21410

246.3

[M+CH3COO]-

655.22975

268.6

[M+Na-2H]-

617.19057

233.7

[M]+

596.21535

241.0

[M]-

596.21645

241.0

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

Gossylic nitrile-1,1'-diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe