PubChemLite - Latanoprostene bunod (C27H41NO8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\CCCC(=O)OCCCCO[N+](=O)[O-])CC[C@H](CCC2=CC=CC=C2)O)O

InChI

InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1

InChIKey

LOVMMUBRQUFEAH-UIEAZXIASA-N

Compound name

4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

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]+	508.29048	225.4
[M+Na]+	530.27242	229.9
[M+NH4]+	525.31702	226.6
[M+K]+	546.24636	229.8
[M-H]-	506.27592	224.6
[M+Na-2H]-	528.25787	223.0
[M]+	507.28265	224.9
[M]-	507.28375	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.29048

225.4

[M+Na]+

530.27242

229.9

[M+NH4]+

525.31702

226.6

[M+K]+

546.24636

229.8

[M-H]-

506.27592

224.6

[M+Na-2H]-

528.25787

223.0

[M]+

507.28265

224.9

[M]-

507.28375

224.9

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

Latanoprostene bunod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe