PubChemLite - Lusutrombopag (C29H32Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCO[C@@H](C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)/C=C(\C)/C(=O)O)Cl

InChI

InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1

InChIKey

NOZIJMHMKORZBA-KJCUYJGMSA-N

Compound name

(E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

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]+	591.14815	241.2
[M+Na]+	613.13009	251.8
[M+NH4]+	608.17469	244.8
[M+K]+	629.10403	244.7
[M-H]-	589.13359	243.8
[M+Na-2H]-	611.11554	244.4
[M]+	590.14032	244.2
[M]-	590.14142	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.14815

241.2

[M+Na]+

613.13009

251.8

[M+NH4]+

608.17469

244.8

[M+K]+

629.10403

244.7

[M-H]-

589.13359

243.8

[M+Na-2H]-

611.11554

244.4

[M]+

590.14032

244.2

[M]-

590.14142

244.2

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

Lusutrombopag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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