PubChemLite - 4b,5a,14a,17b,20s-pentahydroxy-3a,6a-oxido-1-oxo-24-ergosten-26,22r-olide (C28H40O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O5)C)O)C)O)O)O)C

InChI

InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3

InChIKey

DMAZCUJZFYKTRY-UHFFFAOYSA-N

Compound name

7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-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]+	521.27448	207.7
[M+Na]+	543.25642	210.3
[M+NH4]+	538.30102	218.4
[M+K]+	559.23036	204.6
[M-H]-	519.25992	207.1
[M+Na-2H]-	541.24187	205.8
[M]+	520.26665	208.2
[M]-	520.26775	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.27448

207.7

[M+Na]+

543.25642

210.3

[M+NH4]+

538.30102

218.4

[M+K]+

559.23036

204.6

[M-H]-

519.25992

207.1

[M+Na-2H]-

541.24187

205.8

[M]+

520.26665

208.2

[M]-

520.26775

208.2

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

4b,5a,14a,17b,20s-pentahydroxy-3a,6a-oxido-1-oxo-24-ergosten-26,22r-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe