PubChemLite - Chembl71153 (C28H37NO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)NC)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C28H37NO7S2/c1-17(2)28(13-12-19-8-10-20(30)11-9-19)16-22(31)25(26(32)35-28)37-24-14-18(3)23(36-38(33,34)29-7)15-21(24)27(4,5)6/h8-11,14-15,17,29-31H,12-13,16H2,1-7H3

InChIKey

FBFOGJGJDCGCOP-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N-methylsulfamate

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]+	564.20848	228.2
[M+Na]+	586.19042	231.2
[M-H]-	562.19392	233.8
[M+NH4]+	581.23502	231.8
[M+K]+	602.16436	227.7
[M+H-H2O]+	546.19846	220.2
[M+HCOO]-	608.19940	230.8
[M+CH3COO]-	622.21505	250.3
[M+Na-2H]-	584.17587	229.0
[M]+	563.20065	234.9
[M]-	563.20175	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.20848

228.2

[M+Na]+

586.19042

231.2

[M-H]-

562.19392

233.8

[M+NH4]+

581.23502

231.8

[M+K]+

602.16436

227.7

[M+H-H2O]+

546.19846

220.2

[M+HCOO]-

608.19940

230.8

[M+CH3COO]-

622.21505

250.3

[M+Na-2H]-

584.17587

229.0

[M]+

563.20065

234.9

[M]-

563.20175

234.9

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

Chembl71153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe