PubChemLite - Aldosterone 18-glucuronide (C27H36O11)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CCC3C2[C@H]4CC5(C3CC[C@@H]5C(=O)CO)C(O4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

InChI

InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13?,14?,15-,17-,18?,19+,20+,21-,22+,24+,25?,26+,27?/m1/s1

InChIKey

OMRIQCUHVVBJKI-ACOLCOCVSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,14R,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-18-yl]oxy]oxane-2-carboxylic 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]+	537.23305	216.6
[M+Na]+	559.21499	218.3
[M+NH4]+	554.25959	222.1
[M+K]+	575.18893	218.8
[M-H]-	535.21849	216.3
[M+Na-2H]-	557.20044	209.1
[M]+	536.22522	216.1
[M]-	536.22632	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.23305

216.6

[M+Na]+

559.21499

218.3

[M+NH4]+

554.25959

222.1

[M+K]+

575.18893

218.8

[M-H]-

535.21849

216.3

[M+Na-2H]-

557.20044

209.1

[M]+

536.22522

216.1

[M]-

536.22632

216.1

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

Aldosterone 18-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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