Uct1072m2 (C20H16O7)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2[C@@H](C[C@@H]1O)OC3=C2C(=C4C(=C3)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O

InChI

InChI=1S/C20H16O7/c21-7-1-2-9-13(5-7)27-14-6-11-17(20(26)16(9)14)19(25)15-10(18(11)24)3-8(22)4-12(15)23/h3-4,6-7,9,13,21-23,26H,1-2,5H2/t7-,9+,13-/m1/s1

InChIKey

XHJKRNJSUIZZGE-BZTNIEFMSA-N

Compound name

(4R,7R,9R)-2,7,17,19-tetrahydroxy-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-14,21-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]+	369.096876	178.5
[M+Na]+	391.078818	187.6
[M-H]-	367.082324	181.9
[M+NH4]+	386.123423	193.1
[M+K]+	407.052758	183.4
[M+H-H2O]+	351.086860	173.2
[M+HCOO]-	413.087801	187.1
[M+CH3COO]-	427.103451	187.9
[M+Na-2H]-	389.064266	180.2
[M]+	368.08905142	178.3
[M]-	368.09014858	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.096876

178.5

[M+Na]+

391.078818

187.6

[M-H]-

367.082324

181.9

[M+NH4]+

386.123423

193.1

[M+K]+

407.052758

183.4

[M+H-H2O]+

351.086860

173.2

[M+HCOO]-

413.087801

187.1

[M+CH3COO]-

427.103451

187.9

[M+Na-2H]-

389.064266

180.2

[M]+

368.08905142

178.3

[M]-

368.09014858

178.3

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

Uct1072m2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe