PubChemLite - Aurovertin d (C25H32O9)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=O)C=C1OC)/C=C/C=C/C=C/C2[C@@H]([C@]3(C([C@@](O2)([C@H](O3)[C@@H](C)O)C)OC(=O)C)C)O

InChI

InChI=1S/C25H32O9/c1-14-17(32-20(28)13-19(14)30-6)11-9-7-8-10-12-18-21(29)24(4)23(31-16(3)27)25(5,33-18)22(34-24)15(2)26/h7-13,15,18,21-23,26,29H,1-6H3/b8-7+,11-9+,12-10+/t15-,18?,21+,22-,23?,24+,25+/m1/s1

InChIKey

UKPVUEBWITXZRF-NPINFBTRSA-N

Compound name

[(1S,4S,5S,7R)-4-hydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate

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]+	477.21190	208.8
[M+Na]+	499.19384	215.6
[M-H]-	475.19734	214.0
[M+NH4]+	494.23844	219.2
[M+K]+	515.16778	215.6
[M+H-H2O]+	459.20188	204.9
[M+HCOO]-	521.20282	218.2
[M+CH3COO]-	535.21847	235.1
[M+Na-2H]-	497.17929	208.3
[M]+	476.20407	217.7
[M]-	476.20517	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21190

208.8

[M+Na]+

499.19384

215.6

[M-H]-

475.19734

214.0

[M+NH4]+

494.23844

219.2

[M+K]+

515.16778

215.6

[M+H-H2O]+

459.20188

204.9

[M+HCOO]-

521.20282

218.2

[M+CH3COO]-

535.21847

235.1

[M+Na-2H]-

497.17929

208.3

[M]+

476.20407

217.7

[M]-

476.20517

217.7

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

Aurovertin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe