Defluorinated and gutathione conjugated form of dolutegravir (m4.1) (C23H25FN4O8S)

Structural Information

Molecular Formula

SMILES

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=CC(=C(C=C4F)O)SCC(C(=O)O)N)O

InChI

InChI=1S/C23H25FN4O8S/c1-10-2-3-36-17-8-27-7-12(19(30)20(31)18(27)22(33)28(10)17)21(32)26-6-11-4-16(15(29)5-13(11)24)37-9-14(25)23(34)35/h4-5,7,10,14,17,29,31H,2-3,6,8-9,25H2,1H3,(H,26,32)(H,34,35)

InChIKey

MQBYXRKUHOZYII-UHFFFAOYSA-N

Compound name

2-amino-3-[4-fluoro-2-hydroxy-5-[[(11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbonyl)amino]methyl]phenyl]sulfanylpropanoic 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]+	537.144976	219.4
[M+Na]+	559.126918	222.9
[M-H]-	535.130424	219.0
[M+NH4]+	554.171523	219.7
[M+K]+	575.100858	220.1
[M+H-H2O]+	519.134960	209.8
[M+HCOO]-	581.135901	220.3
[M+CH3COO]-	595.151551	251.8
[M+Na-2H]-	557.112366	216.2
[M]+	536.13715142	219.5
[M]-	536.13824858	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.144976

219.4

[M+Na]+

559.126918

222.9

[M-H]-

535.130424

219.0

[M+NH4]+

554.171523

219.7

[M+K]+

575.100858

220.1

[M+H-H2O]+

519.134960

209.8

[M+HCOO]-

581.135901

220.3

[M+CH3COO]-

595.151551

251.8

[M+Na-2H]-

557.112366

216.2

[M]+

536.13715142

219.5

[M]-

536.13824858

219.5

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

Defluorinated and gutathione conjugated form of dolutegravir (m4.1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe