Heterolitin-f (C27H30O10)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1[C@@H]([C@@H](C/C(=C/C(=O)OC)/[C@]2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C

InChI

InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9-/t14-,15-,21?,27+/m1/s1

InChIKey

WZHLOZOCPVZWTE-NDSQVDMHSA-N

Compound name

[(4S,5Z,7R,8R)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] (Z)-2-methylbut-2-enoate

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]+	515.191176	219.4
[M+Na]+	537.173118	222.5
[M-H]-	513.176624	222.0
[M+NH4]+	532.217723	223.8
[M+K]+	553.147058	223.6
[M+H-H2O]+	497.181160	216.3
[M+HCOO]-	559.182101	221.6
[M+CH3COO]-	573.197751	249.6
[M+Na-2H]-	535.158566	211.7
[M]+	514.18335142	222.5
[M]-	514.18444858	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.191176

219.4

[M+Na]+

537.173118

222.5

[M-H]-

513.176624

222.0

[M+NH4]+

532.217723

223.8

[M+K]+

553.147058

223.6

[M+H-H2O]+

497.181160

216.3

[M+HCOO]-

559.182101

221.6

[M+CH3COO]-

573.197751

249.6

[M+Na-2H]-

535.158566

211.7

[M]+

514.18335142

222.5

[M]-

514.18444858

222.5

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

Heterolitin-f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe