PubChemLite - Bdbm1441 (C29H31NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)/C=C/C5=CC=CC=C5)O

InChI

InChI=1S/C29H31NO5S/c31-28-24-13-6-1-2-7-14-25(24)35-29(32)27(28)26(21-15-16-21)22-11-8-12-23(19-22)30-36(33,34)18-17-20-9-4-3-5-10-20/h3-5,8-12,17-19,21,26,30-31H,1-2,6-7,13-16H2/b18-17+

InChIKey

PITRNKWGFUWHBY-ISLYRVAYSA-N

Compound name

(E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide

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]+	506.19958	170.9
[M+Na]+	528.18152	174.6
[M-H]-	504.18502	176.0
[M+NH4]+	523.22612	171.5
[M+K]+	544.15546	173.3
[M+H-H2O]+	488.18956	166.3
[M+HCOO]-	550.19050	176.0
[M+CH3COO]-	564.20615	173.6
[M+Na-2H]-	526.16697	170.5
[M]+	505.19175	171.9
[M]-	505.19285	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19958

170.9

[M+Na]+

528.18152

174.6

[M-H]-

504.18502

176.0

[M+NH4]+

523.22612

171.5

[M+K]+

544.15546

173.3

[M+H-H2O]+

488.18956

166.3

[M+HCOO]-

550.19050

176.0

[M+CH3COO]-

564.20615

173.6

[M+Na-2H]-

526.16697

170.5

[M]+

505.19175

171.9

[M]-

505.19285

171.9

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

Bdbm1441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe