PubChemLite - S-5751 (C25H31NO4S)

Structural Information

Molecular Formula

SMILES

CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NC(=O)C3=CSC4=C3C=C(C=C4)O)C/C=C\CCCC(=O)O)C

InChI

InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1

InChIKey

ZXBHFWFKSIYJEK-MFJOXFORSA-N

Compound name

(Z)-7-[(1R,2R,3S,5S)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-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]+	442.20468	216.8
[M+Na]+	464.18662	217.3
[M-H]-	440.19012	215.1
[M+NH4]+	459.23122	226.7
[M+K]+	480.16056	215.5
[M+H-H2O]+	424.19466	206.2
[M+HCOO]-	486.19560	219.4
[M+CH3COO]-	500.21125	234.2
[M+Na-2H]-	462.17207	217.0
[M]+	441.19685	232.0
[M]-	441.19795	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20468

216.8

[M+Na]+

464.18662

217.3

[M-H]-

440.19012

215.1

[M+NH4]+

459.23122

226.7

[M+K]+

480.16056

215.5

[M+H-H2O]+

424.19466

206.2

[M+HCOO]-

486.19560

219.4

[M+CH3COO]-

500.21125

234.2

[M+Na-2H]-

462.17207

217.0

[M]+

441.19685

232.0

[M]-

441.19795

232.0

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

S-5751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe