PubChemLite - Gossylic lactone (C30H26O8)

Structural Information

Molecular Formula

SMILES

CC\1=CC2=C(C(=C(C3=C(OC(=C23)/C1=C\4/C(=CC5=C(C(=O)C(=O)C6=C(OC4=C56)O)C(C)C)C)O)O)O)C(C)C

InChI

InChI=1S/C30H26O8/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(35)37-27)25(33)23(15)31)18-12(6)8-14-16(10(3)4)24(32)26(34)22-20(14)28(18)38-30(22)36/h7-10,31,33,35-36H,1-6H3/b18-17-

InChIKey

LRHHVYZZLSVUGN-ZCXUNETKSA-N

Compound name

(11Z)-3-hydroxy-10-methyl-7-propan-2-yl-11-(3,5,6-trihydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-ylidene)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraene-5,6-dione

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]+	515.17008	227.7
[M+Na]+	537.15202	240.5
[M-H]-	513.15552	237.1
[M+NH4]+	532.19662	237.9
[M+K]+	553.12596	238.7
[M+H-H2O]+	497.16006	222.5
[M+HCOO]-	559.16100	239.7
[M+CH3COO]-	573.17665	237.1
[M+Na-2H]-	535.13747	223.8
[M]+	514.16225	242.4
[M]-	514.16335	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17008

227.7

[M+Na]+

537.15202

240.5

[M-H]-

513.15552

237.1

[M+NH4]+

532.19662

237.9

[M+K]+

553.12596

238.7

[M+H-H2O]+

497.16006

222.5

[M+HCOO]-

559.16100

239.7

[M+CH3COO]-

573.17665

237.1

[M+Na-2H]-

535.13747

223.8

[M]+

514.16225

242.4

[M]-

514.16335

242.4

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

Gossylic lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe