PubChemLite - 1h,8h-3a,9b-epoxynaphth[1,8-bc]oxireno[2,3]naphtho[1,8-fg][1,5]dioxocin-8-one, 8a,9a-dihydro-1,7-dihydroxy-, (1s)- (C20H12O7)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)OC45C6C(O6)C(=O)C7=C(C=CC(=C74)OC3(O5)C=C[C@@H]2O)O

InChI

InChI=1S/C20H12O7/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/h1-7,9,17-18,21-22H/t9-,17?,18?,19?,20?/m0/s1

InChIKey

OBZXRUYSZXAANO-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),13,16(23),17,19-heptaen-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]+	365.06558	173.0
[M+Na]+	387.04752	184.0
[M-H]-	363.05102	180.6
[M+NH4]+	382.09212	183.5
[M+K]+	403.02146	185.5
[M+H-H2O]+	347.05556	162.1
[M+HCOO]-	409.05650	175.8
[M+CH3COO]-	423.07215	182.6
[M+Na-2H]-	385.03297	184.7
[M]+	364.05775	182.0
[M]-	364.05885	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.06558

173.0

[M+Na]+

387.04752

184.0

[M-H]-

363.05102

180.6

[M+NH4]+

382.09212

183.5

[M+K]+

403.02146

185.5

[M+H-H2O]+

347.05556

162.1

[M+HCOO]-

409.05650

175.8

[M+CH3COO]-

423.07215

182.6

[M+Na-2H]-

385.03297

184.7

[M]+

364.05775

182.0

[M]-

364.05885

182.0

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, 8a,9a-dihydro-1,7-dihydroxy-, (1s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe