PubChemLite - Preaustinoid a3 (C26H32O7)

Structural Information

Molecular Formula

SMILES

CC1=C2C[C@@]3(C(=C)[C@]([C@]2(CC[C@@]14C=CC(=O)OC4(C)C)C)(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C

InChI

InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1

InChIKey

HYHJAMQARBFCBV-RXBPMRIASA-N

Compound name

methyl (1'S,2'S,3R,9'R,11'S)-11'-hydroxy-2,2,2',6',9',11'-hexamethyl-13'-methylidene-6,10',12'-trioxospiro[pyran-3,5'-tricyclo[7.3.1.02,7]tridec-6-ene]-1'-carboxylate

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	189.6
[M+Na]+	479.20402	200.5
[M-H]-	455.20752	194.5
[M+NH4]+	474.24862	211.4
[M+K]+	495.17796	199.1
[M+H-H2O]+	439.21206	184.5
[M+HCOO]-	501.21300	195.4
[M+CH3COO]-	515.22865	235.9
[M+Na-2H]-	477.18947	196.0
[M]+	456.21425	193.5
[M]-	456.21535	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22208

189.6

[M+Na]+

479.20402

200.5

[M-H]-

455.20752

194.5

[M+NH4]+

474.24862

211.4

[M+K]+

495.17796

199.1

[M+H-H2O]+

439.21206

184.5

[M+HCOO]-

501.21300

195.4

[M+CH3COO]-

515.22865

235.9

[M+Na-2H]-

477.18947

196.0

[M]+

456.21425

193.5

[M]-

456.21535

193.5

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

Preaustinoid a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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