Dtxsid801116111 (C28H40O7)

Structural Information

Molecular Formula

SMILES

CC1CC(OC(=O)C1C)C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O

InChI

InChI=1S/C28H40O7/c1-13-10-21(34-24(32)14(13)2)27(5,33)23-18(29)12-17-15-11-22-28(35-22)20(31)7-6-19(30)26(28,4)16(15)8-9-25(17,23)3/h6-7,13-18,20-23,29,31,33H,8-12H2,1-5H3

InChIKey

CZKZWDJWVZTWCF-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-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]+	489.28468	210.4
[M+Na]+	511.26662	216.5
[M-H]-	487.27012	216.3
[M+NH4]+	506.31122	219.8
[M+K]+	527.24056	215.3
[M+H-H2O]+	471.27466	207.0
[M+HCOO]-	533.27560	206.3
[M+CH3COO]-	547.29125	240.6
[M+Na-2H]-	509.25207	210.3
[M]+	488.27685	211.2
[M]-	488.27795	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

210.4

[M+Na]+

511.26662

216.5

[M-H]-

487.27012

216.3

[M+NH4]+

506.31122

219.8

[M+K]+

527.24056

215.3

[M+H-H2O]+

471.27466

207.0

[M+HCOO]-

533.27560

206.3

[M+CH3COO]-

547.29125

240.6

[M+Na-2H]-

509.25207

210.3

[M]+

488.27685

211.2

[M]-

488.27795

211.2

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

Dtxsid801116111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe