PubChemLite - Unii-21904a5386 (C28H45NO5S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CS[C@@H]4CC[C@H](C[C@H]4O)N)(C)C=C)O

InChI

InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16?,17-,18+,20+,21+,22+,24-,25-,26+,27-,28-/m0/s1

InChIKey

KPVIXBKIJXZQJX-CSOZIWFHSA-N

Compound name

[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate

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]+	508.30913	219.6
[M+Na]+	530.29107	221.8
[M-H]-	506.29457	220.3
[M+NH4]+	525.33567	225.8
[M+K]+	546.26501	219.8
[M+H-H2O]+	490.29911	215.8
[M+HCOO]-	552.30005	218.3
[M+CH3COO]-	566.31570	248.4
[M+Na-2H]-	528.27652	211.1
[M]+	507.30130	216.8
[M]-	507.30240	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.30913

219.6

[M+Na]+

530.29107

221.8

[M-H]-

506.29457

220.3

[M+NH4]+

525.33567

225.8

[M+K]+

546.26501

219.8

[M+H-H2O]+

490.29911

215.8

[M+HCOO]-

552.30005

218.3

[M+CH3COO]-

566.31570

248.4

[M+Na-2H]-

528.27652

211.1

[M]+

507.30130

216.8

[M]-

507.30240

216.8

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

Unii-21904a5386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe