PubChemLite - Nostotrebin 6 (C50H38O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=C(C(=O)C(C2=O)(C3=CC=C(C=C3)O)C4(C(=O)C(=C(C4=O)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)C7=CC=C(C=C7)O)CC8=CC=C(C=C8)O)O

InChI

InChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2

InChIKey

BIRIZXULSMAMOU-UHFFFAOYSA-N

Compound name

2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-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]+	799.25378	280.9
[M+Na]+	821.23572	283.7
[M-H]-	797.23922	298.6
[M+NH4]+	816.28032	276.5
[M+K]+	837.20966	280.8
[M+H-H2O]+	781.24376	267.2
[M+HCOO]-	843.24470	289.8
[M+CH3COO]-	857.26035	282.5
[M+Na-2H]-	819.22117	276.6
[M]+	798.24595	281.3
[M]-	798.24705	281.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.25378

280.9

[M+Na]+

821.23572

283.7

[M-H]-

797.23922

298.6

[M+NH4]+

816.28032

276.5

[M+K]+

837.20966

280.8

[M+H-H2O]+

781.24376

267.2

[M+HCOO]-

843.24470

289.8

[M+CH3COO]-

857.26035

282.5

[M+Na-2H]-

819.22117

276.6

[M]+

798.24595

281.3

[M]-

798.24705

281.3

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

Nostotrebin 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe