PubChemLite - Caesalpinin n (C23H32O6)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4([C@H](CCC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)C

InChI

InChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1

InChIKey

UOELDQSKHYIUSX-SXODYGAESA-N

Compound name

[(1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate

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	194.2
[M+Na]+	427.20910	200.6
[M-H]-	403.21260	197.2
[M+NH4]+	422.25370	213.3
[M+K]+	443.18304	198.1
[M+H-H2O]+	387.21714	190.0
[M+HCOO]-	449.21808	200.0
[M+CH3COO]-	463.23373	222.8
[M+Na-2H]-	425.19455	194.2
[M]+	404.21933	194.1
[M]-	404.22043	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22716

194.2

[M+Na]+

427.20910

200.6

[M-H]-

403.21260

197.2

[M+NH4]+

422.25370

213.3

[M+K]+

443.18304

198.1

[M+H-H2O]+

387.21714

190.0

[M+HCOO]-

449.21808

200.0

[M+CH3COO]-

463.23373

222.8

[M+Na-2H]-

425.19455

194.2

[M]+

404.21933

194.1

[M]-

404.22043

194.1

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

Caesalpinin n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe