PubChemLite - Chembl4758181 (C26H32O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O

InChI

InChI=1S/C26H32O7/c1-22-8-5-18-19(26(22,29)10-7-17(22)15-3-4-21(28)30-13-15)6-9-24-12-16-11-20(25(18,24)14-27)32-23(2,31-16)33-24/h3-4,13-14,16-20,29H,5-12H2,1-2H3/t16-,17+,18-,19+,20+,22+,23+,24-,25-,26-/m0/s1

InChIKey

QMZMTFLDQTWANC-PYFUVDDASA-N

Compound name

(1S,4R,5S,8R,9R,12S,13R,14R,16R,18S)-5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

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]+	457.22208	184.6
[M+Na]+	479.20402	188.7
[M-H]-	455.20752	186.9
[M+NH4]+	474.24862	203.6
[M+K]+	495.17796	187.8
[M+H-H2O]+	439.21206	169.6
[M+HCOO]-	501.21300	177.7
[M+CH3COO]-	515.22865	190.1
[M+Na-2H]-	477.18947	192.4
[M]+	456.21425	187.1
[M]-	456.21535	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22208

184.6

[M+Na]+

479.20402

188.7

[M-H]-

455.20752

186.9

[M+NH4]+

474.24862

203.6

[M+K]+

495.17796

187.8

[M+H-H2O]+

439.21206

169.6

[M+HCOO]-

501.21300

177.7

[M+CH3COO]-

515.22865

190.1

[M+Na-2H]-

477.18947

192.4

[M]+

456.21425

187.1

[M]-

456.21535

187.1

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

Chembl4758181

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe