PubChemLite - Excoecafolin f (C23H32O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4([C@@H](C(=C3)CO)O)O)C)O)OC(=C)C

InChI

InChI=1S/C23H32O6/c1-11(2)29-21-9-13(4)22(27)15(17(21)20(21,5)6)8-14(10-24)19(26)23(28)16(22)7-12(3)18(23)25/h7-8,13,15-17,19,24,26-28H,1,9-10H2,2-6H3/t13-,15+,16+,17-,19-,21+,22-,23-/m1/s1

InChIKey

HHZYNKWBRYEBRQ-TWYRTZJHSA-N

Compound name

(1R,2S,6S,7R,10S,11R,13S,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-prop-1-en-2-yloxytetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-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]+	405.22716	186.0
[M+Na]+	427.20910	195.2
[M-H]-	403.21260	189.1
[M+NH4]+	422.25370	201.7
[M+K]+	443.18304	192.8
[M+H-H2O]+	387.21714	186.2
[M+HCOO]-	449.21808	191.8
[M+CH3COO]-	463.23373	222.5
[M+Na-2H]-	425.19455	187.3
[M]+	404.21933	189.2
[M]-	404.22043	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22716

186.0

[M+Na]+

427.20910

195.2

[M-H]-

403.21260

189.1

[M+NH4]+

422.25370

201.7

[M+K]+

443.18304

192.8

[M+H-H2O]+

387.21714

186.2

[M+HCOO]-

449.21808

191.8

[M+CH3COO]-

463.23373

222.5

[M+Na-2H]-

425.19455

187.3

[M]+

404.21933

189.2

[M]-

404.22043

189.2

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

Excoecafolin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe