PubChemLite - 76155-18-5 (C25H31NO8S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC4C(C(C(CO4)O)O)O)OC)OC

InChI

InChI=1S/C25H31NO8S/c1-31-18-9-12-5-7-15(26-25-22(30)21(29)17(28)11-34-25)14-10-16(27)19(35-4)8-6-13(14)20(12)24(33-3)23(18)32-2/h6,8-10,15,17,21-22,25-26,28-30H,5,7,11H2,1-4H3

InChIKey

AQHVYUQJVBQVPK-UHFFFAOYSA-N

Compound name

1,2,3-trimethoxy-10-methylsulfanyl-7-[(3,4,5-trihydroxyoxan-2-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one

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]+	506.18431	219.7
[M+Na]+	528.16625	223.5
[M-H]-	504.16975	226.7
[M+NH4]+	523.21085	225.1
[M+K]+	544.14019	229.5
[M+H-H2O]+	488.17429	215.3
[M+HCOO]-	550.17523	225.6
[M+CH3COO]-	564.19088	241.9
[M+Na-2H]-	526.15170	216.7
[M]+	505.17648	219.9
[M]-	505.17758	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18431

219.7

[M+Na]+

528.16625

223.5

[M-H]-

504.16975

226.7

[M+NH4]+

523.21085

225.1

[M+K]+

544.14019

229.5

[M+H-H2O]+

488.17429

215.3

[M+HCOO]-

550.17523

225.6

[M+CH3COO]-

564.19088

241.9

[M+Na-2H]-

526.15170

216.7

[M]+

505.17648

219.9

[M]-

505.17758

219.9

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

76155-18-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe