PubChemLite - 1h,8h-3a,9b-epoxynaphth[1,8-bc]oxireno[2,3]naphtho[1,8-fg][1,5]dioxocin-8-one, 2,3,8a,9a-tetrahydro-1,7-dihydroxy-, (1s)- (C20H14O7)

Structural Information

Molecular Formula

SMILES

C1CC23C4=C([C@H]1O)C=CC=C4OC5(O2)C6C(O6)C(=O)C7=C(C=CC(=C57)O3)O

InChI

InChI=1S/C20H14O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-5,9,17-18,21-22H,6-7H2/t9-,17?,18?,19?,20?/m0/s1

InChIKey

PFLISIVPNOLCBQ-KXPRDSAOSA-N

Compound name

(15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one

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]+	367.08122	173.2
[M+Na]+	389.06316	183.3
[M-H]-	365.06666	180.4
[M+NH4]+	384.10776	183.6
[M+K]+	405.03710	184.8
[M+H-H2O]+	349.07120	162.4
[M+HCOO]-	411.07214	174.6
[M+CH3COO]-	425.08779	182.3
[M+Na-2H]-	387.04861	184.1
[M]+	366.07339	180.9
[M]-	366.07449	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.08122

173.2

[M+Na]+

389.06316

183.3

[M-H]-

365.06666

180.4

[M+NH4]+

384.10776

183.6

[M+K]+

405.03710

184.8

[M+H-H2O]+

349.07120

162.4

[M+HCOO]-

411.07214

174.6

[M+CH3COO]-

425.08779

182.3

[M+Na-2H]-

387.04861

184.1

[M]+

366.07339

180.9

[M]-

366.07449

180.9

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

1h,8h-3a,9b-epoxynaphth[1,8-bc]oxireno[2,3]naphtho[1,8-fg][1,5]dioxocin-8-one, 2,3,8a,9a-tetrahydro-1,7-dihydroxy-, (1s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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