PubChemLite - N-[6-[[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (C29H30F3NO12)

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)NC(=O)C(F)(F)F)O

InChI

InChI=1S/C29H30F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15-17,22,34-36,38,40,42H,6-9H2,1-2H3,(H,33,41)

InChIKey

TWMWXCYMYAQOTO-UHFFFAOYSA-N

Compound name

N-[6-[[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

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]+	642.17928	243.9
[M+Na]+	664.16122	248.4
[M-H]-	640.16472	241.0
[M+NH4]+	659.20582	245.5
[M+K]+	680.13516	240.3
[M+H-H2O]+	624.16926	231.5
[M+HCOO]-	686.17020	247.3
[M+CH3COO]-	700.18585	268.1
[M+Na-2H]-	662.14667	266.8
[M]+	641.17145	257.0
[M]-	641.17255	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.17928

243.9

[M+Na]+

664.16122

248.4

[M-H]-

640.16472

241.0

[M+NH4]+

659.20582

245.5

[M+K]+

680.13516

240.3

[M+H-H2O]+

624.16926

231.5

[M+HCOO]-

686.17020

247.3

[M+CH3COO]-

700.18585

268.1

[M+Na-2H]-

662.14667

266.8

[M]+

641.17145

257.0

[M]-

641.17255

257.0

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

N-[6-[[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe