PubChemLite - 16-hydroxyverrucarin a (C27H34O10)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCOC(=O)/C=C/C=C/C(=O)OC2C[C@@H]3[C@]4([C@]2(C5(CCC(=C[C@H]5O3)CO)COC(=O)[C@H]1O)C)CO4

InChI

InChI=1S/C27H34O10/c1-16-8-10-33-21(29)5-3-4-6-22(30)37-18-12-20-27(15-35-27)25(18,2)26(14-34-24(32)23(16)31)9-7-17(13-28)11-19(26)36-20/h3-6,11,16,18-20,23,28,31H,7-10,12-15H2,1-2H3/b5-3+,6-4+/t16-,18?,19-,20-,23+,25-,26?,27+/m1/s1

InChIKey

CHWMTSYJQGXKSR-SFEQODINSA-N

Compound name

(1R,3R,12S,13R,18E,20E,25S,26S)-12-hydroxy-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione

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]+	519.22248	203.8
[M+Na]+	541.20442	209.8
[M-H]-	517.20792	210.9
[M+NH4]+	536.24902	205.4
[M+K]+	557.17836	216.3
[M+H-H2O]+	501.21246	204.7
[M+HCOO]-	563.21340	202.1
[M+CH3COO]-	577.22905	209.8
[M+Na-2H]-	539.18987	206.3
[M]+	518.21465	207.2
[M]-	518.21575	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.22248

203.8

[M+Na]+

541.20442

209.8

[M-H]-

517.20792

210.9

[M+NH4]+

536.24902

205.4

[M+K]+

557.17836

216.3

[M+H-H2O]+

501.21246

204.7

[M+HCOO]-

563.21340

202.1

[M+CH3COO]-

577.22905

209.8

[M+Na-2H]-

539.18987

206.3

[M]+

518.21465

207.2

[M]-

518.21575

207.2

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

16-hydroxyverrucarin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe