PubChemLite - Pirmitegravir (C27H31ClN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C2=NC(=C(C(=C12)C3=CC=C(C=C3)Cl)[C@@H](C(=O)O)OC(C)(C)C)C)CC4=CN(N=C4)C)C

InChI

InChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-18-12-29-31(7)13-18)25-21(15)23(19-8-10-20(28)11-9-19)22(16(2)30-25)24(26(33)34)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,33,34)/t24-/m0/s1

InChIKey

GNRDGAWRAIJOSU-DEOSSOPVSA-N

Compound name

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic 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]+	495.21575	224.1
[M+Na]+	517.19769	234.5
[M-H]-	493.20119	230.7
[M+NH4]+	512.24229	231.5
[M+K]+	533.17163	227.7
[M+H-H2O]+	477.20573	214.8
[M+HCOO]-	539.20667	233.4
[M+CH3COO]-	553.22232	241.6
[M+Na-2H]-	515.18314	218.3
[M]+	494.20792	233.9
[M]-	494.20902	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.21575

224.1

[M+Na]+

517.19769

234.5

[M-H]-

493.20119

230.7

[M+NH4]+

512.24229

231.5

[M+K]+

533.17163

227.7

[M+H-H2O]+

477.20573

214.8

[M+HCOO]-

539.20667

233.4

[M+CH3COO]-

553.22232

241.6

[M+Na-2H]-

515.18314

218.3

[M]+

494.20792

233.9

[M]-

494.20902

233.9

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

Pirmitegravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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