PubChemLite - 30818-18-9 (C40H50N8O3S)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC=C(C=C1)N2C(=O)C(C(=N2)N3CCCC3)SC4=NN=NN4C5=CC=CC=C5)OC6=C(C=C(C=C6)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C40H50N8O3S/c1-8-32(51-33-23-18-27(39(4,5)9-2)26-31(33)40(6,7)10-3)36(49)41-28-19-21-30(22-20-28)47-37(50)34(35(43-47)46-24-14-15-25-46)52-38-42-44-45-48(38)29-16-12-11-13-17-29/h11-13,16-23,26,32,34H,8-10,14-15,24-25H2,1-7H3,(H,41,49)

InChIKey

XBRACQJIEMMORN-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]butanamide

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]+	723.37998	264.9
[M+Na]+	745.36192	266.3
[M-H]-	721.36542	276.6
[M+NH4]+	740.40652	258.8
[M+K]+	761.33586	260.4
[M+H-H2O]+	705.36996	254.1
[M+HCOO]-	767.37090	267.5
[M+CH3COO]-	781.38655	279.8
[M+Na-2H]-	743.34737	254.8
[M]+	722.37215	269.0
[M]-	722.37325	269.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.37998

264.9

[M+Na]+

745.36192

266.3

[M-H]-

721.36542

276.6

[M+NH4]+

740.40652

258.8

[M+K]+

761.33586

260.4

[M+H-H2O]+

705.36996

254.1

[M+HCOO]-

767.37090

267.5

[M+CH3COO]-

781.38655

279.8

[M+Na-2H]-

743.34737

254.8

[M]+

722.37215

269.0

[M]-

722.37325

269.0

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

30818-18-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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