PubChemLite - 8-azabicyclo[3.2.1]octane-8-carboxylic acid, 3-[[[1-[(2,4-difluorophenyl)methyl]-5-[(hydroxyamino)carbonyl]-1h-pyrrolo[2,3-c]pyridin-3-yl]methyl]amino]-, ethyl ester, (1r,5s)- (C26H29F2N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1[C@@H]2CC[C@H]1CC(C2)NCC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C26H29F2N5O4/c1-2-37-26(35)33-19-5-6-20(33)9-18(8-19)29-11-16-14-32(13-15-3-4-17(27)7-22(15)28)24-12-30-23(10-21(16)24)25(34)31-36/h3-4,7,10,12,14,18-20,29,36H,2,5-6,8-9,11,13H2,1H3,(H,31,34)/t18?,19-,20+

InChIKey

HJTCEXIODDVRRZ-IHWFROFDSA-N

Compound name

ethyl (1S,5R)-3-[[1-[(2,4-difluorophenyl)methyl]-5-(hydroxycarbamoyl)pyrrolo[2,3-c]pyridin-3-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

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]+	514.22603	218.4
[M+Na]+	536.20797	223.3
[M-H]-	512.21147	221.4
[M+NH4]+	531.25257	225.4
[M+K]+	552.18191	217.4
[M+H-H2O]+	496.21601	207.1
[M+HCOO]-	558.21695	229.8
[M+CH3COO]-	572.23260	223.8
[M+Na-2H]-	534.19342	214.5
[M]+	513.21820	218.1
[M]-	513.21930	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.22603

218.4

[M+Na]+

536.20797

223.3

[M-H]-

512.21147

221.4

[M+NH4]+

531.25257

225.4

[M+K]+

552.18191

217.4

[M+H-H2O]+

496.21601

207.1

[M+HCOO]-

558.21695

229.8

[M+CH3COO]-

572.23260

223.8

[M+Na-2H]-

534.19342

214.5

[M]+

513.21820

218.1

[M]-

513.21930

218.1

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

8-azabicyclo[3.2.1]octane-8-carboxylic acid, 3-[[[1-[(2,4-difluorophenyl)methyl]-5-[(hydroxyamino)carbonyl]-1h-pyrrolo[2,3-c]pyridin-3-yl]methyl]amino]-, ethyl ester, (1r,5s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe