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-1,1,3,7-tetrahydroxy-, (3r)- (C20H14O9)

Structural Information

Molecular Formula

SMILES

C1[C@H](C23C4=C(C1(O)O)C=CC=C4OC5(O2)C6C(O6)C(=O)C7=C(C=CC(=C57)O3)O)O

InChI

InChI=1S/C20H14O9/c21-8-4-5-10-14-12(8)15(23)16-17(26-16)20(14)28-9-3-1-2-7-13(9)19(27-10,29-20)11(22)6-18(7,24)25/h1-5,11,16-17,21-22,24-25H,6H2/t11-,16?,17?,19?,20?/m1/s1

InChIKey

SLLAWRQEFYZPNX-RCEPNBATSA-N

Compound name

(13R)-7,13,15,15-tetrahydroxy-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]+	399.07106	179.8
[M+Na]+	421.05300	190.3
[M-H]-	397.05650	184.9
[M+NH4]+	416.09760	189.6
[M+K]+	437.02694	192.8
[M+H-H2O]+	381.06104	170.0
[M+HCOO]-	443.06198	177.8
[M+CH3COO]-	457.07763	188.1
[M+Na-2H]-	419.03845	191.5
[M]+	398.06323	189.1
[M]-	398.06433	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.07106

179.8

[M+Na]+

421.05300

190.3

[M-H]-

397.05650

184.9

[M+NH4]+

416.09760

189.6

[M+K]+

437.02694

192.8

[M+H-H2O]+

381.06104

170.0

[M+HCOO]-

443.06198

177.8

[M+CH3COO]-

457.07763

188.1

[M+Na-2H]-

419.03845

191.5

[M]+

398.06323

189.1

[M]-

398.06433

189.1

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-1,1,3,7-tetrahydroxy-, (3r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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