PubChemLite - 2-isoprenylforbesione (C33H40O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@H]4CC5[C@]3(O2)[C@@](C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)C

InChI

InChI=1S/C33H40O6/c1-17(2)9-11-21-26(34)22(12-10-18(3)4)29-25(27(21)35)28(36)23-15-20-16-24-31(7,8)39-32(30(20)37,14-13-19(5)6)33(23,24)38-29/h9-10,13,15,20,24,34-35H,11-12,14,16H2,1-8H3/t20-,24?,32+,33-/m0/s1

InChIKey

RSEDLTQQPIAJFA-PBECGZJNSA-N

Compound name

(2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,7,15-tris(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

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]+	533.28978	226.0
[M+Na]+	555.27172	230.2
[M-H]-	531.27522	225.6
[M+NH4]+	550.31632	240.9
[M+K]+	571.24566	226.1
[M+H-H2O]+	515.27976	219.0
[M+HCOO]-	577.28070	222.9
[M+CH3COO]-	591.29635	257.0
[M+Na-2H]-	553.25717	224.1
[M]+	532.28195	232.4
[M]-	532.28305	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.28978

226.0

[M+Na]+

555.27172

230.2

[M-H]-

531.27522

225.6

[M+NH4]+

550.31632

240.9

[M+K]+

571.24566

226.1

[M+H-H2O]+

515.27976

219.0

[M+HCOO]-

577.28070

222.9

[M+CH3COO]-

591.29635

257.0

[M+Na-2H]-

553.25717

224.1

[M]+

532.28195

232.4

[M]-

532.28305

232.4

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

2-isoprenylforbesione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe