PubChemLite - Xestobergsterol a (C27H44O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]([C@@H]2[C@H]1[C@]3(CCC4C([C@H]3C2=O)[C@H]([C@@H]([C@@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C)(CC(C)C)O

InChI

InChI=1S/C27H44O5/c1-13(2)11-27(32)12-14(3)19-21(27)24(31)20-18-16(7-9-26(19,20)5)25(4)8-6-15(28)10-17(25)22(29)23(18)30/h13-23,28-30,32H,6-12H2,1-5H3/t14-,15-,16?,17-,18?,19+,20+,21-,22-,23-,25-,26-,27-/m1/s1

InChIKey

NXIUUQKBFNWMSY-GUYYLKMKSA-N

Compound name

(2R,4S,5R,7R,8S,9R,13R,16R,18S,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-(2-methylpropyl)pentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one

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]+	449.32616	212.5
[M+Na]+	471.30810	217.0
[M-H]-	447.31160	212.0
[M+NH4]+	466.35270	232.7
[M+K]+	487.28204	209.8
[M+H-H2O]+	431.31614	210.1
[M+HCOO]-	493.31708	211.0
[M+CH3COO]-	507.33273	231.4
[M+Na-2H]-	469.29355	205.5
[M]+	448.31833	205.8
[M]-	448.31943	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.32616

212.5

[M+Na]+

471.30810

217.0

[M-H]-

447.31160

212.0

[M+NH4]+

466.35270

232.7

[M+K]+

487.28204

209.8

[M+H-H2O]+

431.31614

210.1

[M+HCOO]-

493.31708

211.0

[M+CH3COO]-

507.33273

231.4

[M+Na-2H]-

469.29355

205.5

[M]+

448.31833

205.8

[M]-

448.31943

205.8

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

Xestobergsterol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe