PubChemLite - Azd5462 (C30H41FN2O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC1)CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)C4=CC(=C(C=C4OC)F)OC5CCC(CC5)(C)C(=O)O

InChI

InChI=1S/C30H41FN2O6/c1-29(9-4-10-29)16-32-27(35)24-17-5-6-18(13-17)25(24)33-26(34)20-14-23(21(31)15-22(20)38-3)39-19-7-11-30(2,12-8-19)28(36)37/h14-15,17-19,24-25H,4-13,16H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t17-,18+,19?,24+,25-,30?/m1/s1

InChIKey

LYUYYIGCZIZIGF-SRHODNEWSA-N

Compound name

4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic 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]+	545.30214	232.7
[M+Na]+	567.28408	229.8
[M-H]-	543.28758	239.5
[M+NH4]+	562.32868	237.7
[M+K]+	583.25802	230.1
[M+H-H2O]+	527.29212	220.7
[M+HCOO]-	589.29306	240.6
[M+CH3COO]-	603.30871	254.5
[M+Na-2H]-	565.26953	223.8
[M]+	544.29431	237.2
[M]-	544.29541	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.30214

232.7

[M+Na]+

567.28408

229.8

[M-H]-

543.28758

239.5

[M+NH4]+

562.32868

237.7

[M+K]+

583.25802

230.1

[M+H-H2O]+

527.29212

220.7

[M+HCOO]-

589.29306

240.6

[M+CH3COO]-

603.30871

254.5

[M+Na-2H]-

565.26953

223.8

[M]+

544.29431

237.2

[M]-

544.29541

237.2

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

Azd5462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe