PubChemLite - Sf2575 (C40H43NO15)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1C(OC(CC1O)C2=C(C3=C(C=C2)C(C4CC5C(C(=O)C(=C(C5(C(=O)C4=C3O)OC)O)C(=O)N)OC(=O)C6=CC=CC=C6O)(C)OC)O)C

InChI

InChI=1S/C40H43NO15/c1-7-16(2)37(50)55-32-17(3)54-25(15-24(32)43)19-12-13-20-26(29(19)44)30(45)27-21(39(20,4)52-5)14-22-33(56-38(51)18-10-8-9-11-23(18)42)31(46)28(36(41)49)35(48)40(22,53-6)34(27)47/h7-13,17,21-22,24-25,32-33,42-45,48H,14-15H2,1-6H3,(H2,41,49)/b16-7+

InChIKey

WYRYRHFKSQKGHJ-FRKPEAEDSA-N

Compound name

[3-carbamoyl-4,6,7-trihydroxy-8-[4-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate

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]+	778.27052	266.1
[M+Na]+	800.25246	270.8
[M-H]-	776.25596	266.6
[M+NH4]+	795.29706	268.6
[M+K]+	816.22640	259.3
[M+H-H2O]+	760.26050	253.4
[M+HCOO]-	822.26144	269.9
[M+CH3COO]-	836.27709	273.2
[M+Na-2H]-	798.23791	292.1
[M]+	777.26269	285.6
[M]-	777.26379	285.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.27052

266.1

[M+Na]+

800.25246

270.8

[M-H]-

776.25596

266.6

[M+NH4]+

795.29706

268.6

[M+K]+

816.22640

259.3

[M+H-H2O]+

760.26050

253.4

[M+HCOO]-

822.26144

269.9

[M+CH3COO]-

836.27709

273.2

[M+Na-2H]-

798.23791

292.1

[M]+

777.26269

285.6

[M]-

777.26379

285.6

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

Sf2575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe