PubChemLite - 80875-73-6 (C31H37NO12)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(CO)O)O)N6CCOCC6)O

InChI

InChI=1S/C31H37NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19-21,26,33-35,37,39-40H,6-13H2,1-2H3

InChIKey

LAQMBRIZZQWTGQ-UHFFFAOYSA-N

Compound name

9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-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]+	616.23885	237.6
[M+Na]+	638.22079	240.4
[M-H]-	614.22429	231.0
[M+NH4]+	633.26539	237.8
[M+K]+	654.19473	233.9
[M+H-H2O]+	598.22883	226.7
[M+HCOO]-	660.22977	239.8
[M+CH3COO]-	674.24542	243.9
[M+Na-2H]-	636.20624	256.7
[M]+	615.23102	246.6
[M]-	615.23212	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.23885

237.6

[M+Na]+

638.22079

240.4

[M-H]-

614.22429

231.0

[M+NH4]+

633.26539

237.8

[M+K]+

654.19473

233.9

[M+H-H2O]+

598.22883

226.7

[M+HCOO]-

660.22977

239.8

[M+CH3COO]-

674.24542

243.9

[M+Na-2H]-

636.20624

256.7

[M]+

615.23102

246.6

[M]-

615.23212

246.6

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

80875-73-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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