PubChemLite - Cedrela odorata substance b (C27H32O7)

Structural Information

Molecular Formula

SMILES

CC1(C(C2(C3CCC4(C(OC(=O)CC4=C3CC(C1=O)C2=O)C5=COC=C5)C)C)CC(=O)OC)C

InChI

InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,24H,6,8,10-12H2,1-5H3

InChIKey

DNFJSIPZGYBGON-UHFFFAOYSA-N

Compound name

methyl 2-[6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-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]+	469.22208	205.5
[M+Na]+	491.20402	212.9
[M-H]-	467.20752	213.2
[M+NH4]+	486.24862	222.1
[M+K]+	507.17796	211.3
[M+H-H2O]+	451.21206	198.7
[M+HCOO]-	513.21300	211.5
[M+CH3COO]-	527.22865	240.1
[M+Na-2H]-	489.18947	205.9
[M]+	468.21425	208.5
[M]-	468.21535	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22208

205.5

[M+Na]+

491.20402

212.9

[M-H]-

467.20752

213.2

[M+NH4]+

486.24862

222.1

[M+K]+

507.17796

211.3

[M+H-H2O]+

451.21206

198.7

[M+HCOO]-

513.21300

211.5

[M+CH3COO]-

527.22865

240.1

[M+Na-2H]-

489.18947

205.9

[M]+

468.21425

208.5

[M]-

468.21535

208.5

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

Cedrela odorata substance b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe