PubChemLite - 135937-20-1 (C40H48N2O9S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OC2=C(C=C(C=C2)NS(=O)(=O)C)NC(=O)C(C(=O)C(C)(C)C)OC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)O

InChI

InChI=1S/C40H48N2O9S2/c1-38(2,3)25-40(7,8)26-10-15-29(16-11-26)50-34-23-12-27(42-52(9,46)47)24-33(34)41-37(45)35(36(44)39(4,5)6)51-30-17-21-32(22-18-30)53(48,49)31-19-13-28(43)14-20-31/h10-24,35,42-43H,25H2,1-9H3,(H,41,45)

InChIKey

ADEHPEDTWPPVHI-UHFFFAOYSA-N

Compound name

2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[5-(methanesulfonamido)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide

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]+	765.28743	266.4
[M+Na]+	787.26937	262.8
[M-H]-	763.27287	273.5
[M+NH4]+	782.31397	259.7
[M+K]+	803.24331	262.2
[M+H-H2O]+	747.27741	255.3
[M+HCOO]-	809.27835	266.8
[M+CH3COO]-	823.29400	286.1
[M+Na-2H]-	785.25482	273.1
[M]+	764.27960	273.0
[M]-	764.28070	273.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.28743

266.4

[M+Na]+

787.26937

262.8

[M-H]-

763.27287

273.5

[M+NH4]+

782.31397

259.7

[M+K]+

803.24331

262.2

[M+H-H2O]+

747.27741

255.3

[M+HCOO]-

809.27835

266.8

[M+CH3COO]-

823.29400

286.1

[M+Na-2H]-

785.25482

273.1

[M]+

764.27960

273.0

[M]-

764.28070

273.0

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

135937-20-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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