PubChemLite - S-furanopetasitin (C24H32O5S)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1C2=C(CC3C1(C(C(CC3)OC(=O)/C=C/SC)C)C)OC=C2C

InChI

InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10+,14-7+

InChIKey

DZIJJEZRPMYRRP-QFPWAJRASA-N

Compound name

[3,4a,5-trimethyl-6-[(E)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate

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]+	433.20433	203.9
[M+Na]+	455.18627	208.5
[M-H]-	431.18977	208.1
[M+NH4]+	450.23087	219.0
[M+K]+	471.16021	205.7
[M+H-H2O]+	415.19431	199.4
[M+HCOO]-	477.19525	210.5
[M+CH3COO]-	491.21090	229.2
[M+Na-2H]-	453.17172	199.0
[M]+	432.19650	209.4
[M]-	432.19760	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20433

203.9

[M+Na]+

455.18627

208.5

[M-H]-

431.18977

208.1

[M+NH4]+

450.23087

219.0

[M+K]+

471.16021

205.7

[M+H-H2O]+

415.19431

199.4

[M+HCOO]-

477.19525

210.5

[M+CH3COO]-

491.21090

229.2

[M+Na-2H]-

453.17172

199.0

[M]+

432.19650

209.4

[M]-

432.19760

209.4

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

S-furanopetasitin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe