PubChemLite - Brn 5233750 (C34H41NO13S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)NC2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)SC)OC)OC)OC)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C34H41NO13S/c1-16(36)44-15-26-30(45-17(2)37)32(46-18(3)38)33(47-19(4)39)34(48-26)35-23-11-9-20-13-25(41-5)29(42-6)31(43-7)28(20)21-10-12-27(49-8)24(40)14-22(21)23/h10,12-14,23,26,30,32-35H,9,11,15H2,1-8H3

InChIKey

DINYYSXLAGRWQI-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]oxan-2-yl]methyl acetate

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]+	704.23714	253.5
[M+Na]+	726.21908	253.8
[M-H]-	702.22258	262.3
[M+NH4]+	721.26368	253.2
[M+K]+	742.19302	266.1
[M+H-H2O]+	686.22712	248.2
[M+HCOO]-	748.22806	258.4
[M+CH3COO]-	762.24371	275.4
[M+Na-2H]-	724.20453	247.4
[M]+	703.22931	261.6
[M]-	703.23041	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.23714

253.5

[M+Na]+

726.21908

253.8

[M-H]-

702.22258

262.3

[M+NH4]+

721.26368

253.2

[M+K]+

742.19302

266.1

[M+H-H2O]+

686.22712

248.2

[M+HCOO]-

748.22806

258.4

[M+CH3COO]-

762.24371

275.4

[M+Na-2H]-

724.20453

247.4

[M]+

703.22931

261.6

[M]-

703.23041

261.6

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

Brn 5233750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe