PubChemLite - Ono-3708 (C23H37NO4)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NC(=O)[C@@H](C3CCCC3)O)C/C=C\CCCC(=O)O)C

InChI

InChI=1S/C23H37NO4/c1-23(2)16-13-18(23)17(11-5-3-4-6-12-20(25)26)19(14-16)24-22(28)21(27)15-9-7-8-10-15/h3,5,15-19,21,27H,4,6-14H2,1-2H3,(H,24,28)(H,25,26)/b5-3-/t16-,17+,18+,19+,21-/m1/s1

InChIKey

SXHUZJPIRVLMHY-AZPSIHDESA-N

Compound name

(Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-cyclopentyl-2-hydroxyacetyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic 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]+	392.27953	213.5
[M+Na]+	414.26147	210.4
[M-H]-	390.26497	210.0
[M+NH4]+	409.30607	223.6
[M+K]+	430.23541	209.5
[M+H-H2O]+	374.26951	203.8
[M+HCOO]-	436.27045	216.9
[M+CH3COO]-	450.28610	226.7
[M+Na-2H]-	412.24692	209.6
[M]+	391.27170	221.0
[M]-	391.27280	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.27953

213.5

[M+Na]+

414.26147

210.4

[M-H]-

390.26497

210.0

[M+NH4]+

409.30607

223.6

[M+K]+

430.23541

209.5

[M+H-H2O]+

374.26951

203.8

[M+HCOO]-

436.27045

216.9

[M+CH3COO]-

450.28610

226.7

[M+Na-2H]-

412.24692

209.6

[M]+

391.27170

221.0

[M]-

391.27280

221.0

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

Ono-3708

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe