PubChemLite - Dupert (C32H30ClFN6O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=C1)C(C)C)N2C3=NC(=C(C=C3C4=C(C2=O)N(C(=O)[C@@H]5N4CCN(C5)C(=O)C=C)C)Cl)C6=C(C=CC=C6F)O

InChI

InChI=1S/C32H30ClFN6O4/c1-6-23(42)38-12-13-39-21(15-38)31(43)37(5)29-28(39)18-14-19(33)26(24-20(34)8-7-9-22(24)41)36-30(18)40(32(29)44)27-17(4)10-11-35-25(27)16(2)3/h6-11,14,16,21,41H,1,12-13,15H2,2-5H3/t21-/m1/s1

InChIKey

PYKBFRQMXJWLGG-OAQYLSRUSA-N

Compound name

(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-12-(4-methyl-2-propan-2-ylpyridin-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

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]+	617.20741	257.9
[M+Na]+	639.18935	267.3
[M-H]-	615.19285	259.5
[M+NH4]+	634.23395	254.5
[M+K]+	655.16329	257.2
[M+H-H2O]+	599.19739	241.8
[M+HCOO]-	661.19833	253.2
[M+CH3COO]-	675.21398	259.5
[M+Na-2H]-	637.17480	250.8
[M]+	616.19958	259.2
[M]-	616.20068	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.20741

257.9

[M+Na]+

639.18935

267.3

[M-H]-

615.19285

259.5

[M+NH4]+

634.23395

254.5

[M+K]+

655.16329

257.2

[M+H-H2O]+

599.19739

241.8

[M+HCOO]-

661.19833

253.2

[M+CH3COO]-

675.21398

259.5

[M+Na-2H]-

637.17480

250.8

[M]+

616.19958

259.2

[M]-

616.20068

259.2

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

Dupert

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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