PubChemLite - Sq-30741 (C23H38N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)NCC(=O)NC[C@@H]1[C@H]2CC[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O2

InChI

InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/b7-5-/t17-,18+,19+,20-/m1/s1

InChIKey

OPZODFCEYJMBAM-OXVBEWKXSA-N

Compound name

(Z)-7-[(1S,2R,3R,4R)-3-[[[2-(heptanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]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]+	423.28536	210.7
[M+Na]+	445.26730	209.7
[M-H]-	421.27080	210.2
[M+NH4]+	440.31190	222.8
[M+K]+	461.24124	206.8
[M+H-H2O]+	405.27534	204.4
[M+HCOO]-	467.27628	225.2
[M+CH3COO]-	481.29193	231.0
[M+Na-2H]-	443.25275	205.4
[M]+	422.27753	213.4
[M]-	422.27863	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.28536

210.7

[M+Na]+

445.26730

209.7

[M-H]-

421.27080

210.2

[M+NH4]+

440.31190

222.8

[M+K]+

461.24124

206.8

[M+H-H2O]+

405.27534

204.4

[M+HCOO]-

467.27628

225.2

[M+CH3COO]-

481.29193

231.0

[M+Na-2H]-

443.25275

205.4

[M]+

422.27753

213.4

[M]-

422.27863

213.4

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

Sq-30741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe