PubChemLite - Quanolirone ii (C31H32O10)

Structural Information

Molecular Formula

SMILES

CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=CC(=CC6=C5O)C)O)O)O

InChI

InChI=1S/C31H32O10/c1-12-8-18-17(21(33)9-12)10-19-26(30(18)37)29(36)16-5-4-15(28(35)25(16)31(19)38)22-11-23(27(34)14(3)39-22)41-24-7-6-20(32)13(2)40-24/h4-5,8-10,13-14,20,22-24,27,32-35,37H,6-7,11H2,1-3H3

InChIKey

QNOJERQXICDFKV-UHFFFAOYSA-N

Compound name

1,6,10-trihydroxy-2-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-8-methyltetracene-5,12-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]+	565.20678	237.3
[M+Na]+	587.18872	242.0
[M-H]-	563.19222	244.0
[M+NH4]+	582.23332	238.1
[M+K]+	603.16266	241.8
[M+H-H2O]+	547.19676	226.2
[M+HCOO]-	609.19770	236.9
[M+CH3COO]-	623.21335	241.0
[M+Na-2H]-	585.17417	232.0
[M]+	564.19895	237.0
[M]-	564.20005	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.20678

237.3

[M+Na]+

587.18872

242.0

[M-H]-

563.19222

244.0

[M+NH4]+

582.23332

238.1

[M+K]+

603.16266

241.8

[M+H-H2O]+

547.19676

226.2

[M+HCOO]-

609.19770

236.9

[M+CH3COO]-

623.21335

241.0

[M+Na-2H]-

585.17417

232.0

[M]+

564.19895

237.0

[M]-

564.20005

237.0

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

Quanolirone ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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