PubChemLite - Uct1072m1 (C18H12O8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H]2[C@@H](O1)OC3=C2C(=C4C(=C3)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O

InChI

InChI=1S/C18H12O8/c19-5-1-6-11(8(20)2-5)16(23)12-7(15(6)22)3-10-14(17(12)24)13-9(21)4-25-18(13)26-10/h1-3,9,13,18-21,24H,4H2/t9-,13-,18+/m1/s1

InChIKey

IFLIXVQEIAPBAO-YYBHTSLMSA-N

Compound name

(4S,5S,8S)-2,5,16,18-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-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]+	357.06050	172.7
[M+Na]+	379.04244	183.4
[M-H]-	355.04594	177.9
[M+NH4]+	374.08704	188.4
[M+K]+	395.01638	180.9
[M+H-H2O]+	339.05048	170.0
[M+HCOO]-	401.05142	183.6
[M+CH3COO]-	415.06707	183.8
[M+Na-2H]-	377.02789	174.6
[M]+	356.05267	176.5
[M]-	356.05377	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.06050

172.7

[M+Na]+

379.04244

183.4

[M-H]-

355.04594

177.9

[M+NH4]+

374.08704

188.4

[M+K]+

395.01638

180.9

[M+H-H2O]+

339.05048

170.0

[M+HCOO]-

401.05142

183.6

[M+CH3COO]-

415.06707

183.8

[M+Na-2H]-

377.02789

174.6

[M]+

356.05267

176.5

[M]-

356.05377

176.5

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

Uct1072m1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe