PubChemLite - (e,6r)-6-[dihydroxy(tetramethyl)[?]yl]hept-3-en-2-one (C29H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C/C=C/C(=O)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5C3(C4)CCC(C5(C)C)(O)O)C)C

InChI

InChI=1S/C29H46O3/c1-19(8-7-9-20(2)30)21-12-13-26(6)23-11-10-22-24(3,4)29(31,32)17-16-27(22)18-28(23,27)15-14-25(21,26)5/h7,9,19,21-23,31-32H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,25-,26+,27?,28?/m1/s1

InChIKey

IWRWUTZGECGYQQ-UDNIWWRLSA-N

Compound name

(E,6R)-6-[(8R,11S,12S,15R,16R)-6,6-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-3-en-2-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]+	443.35198	207.8
[M+Na]+	465.33392	213.2
[M-H]-	441.33742	210.9
[M+NH4]+	460.37852	226.7
[M+K]+	481.30786	209.8
[M+H-H2O]+	425.34196	204.6
[M+HCOO]-	487.34290	207.4
[M+CH3COO]-	501.35855	231.6
[M+Na-2H]-	463.31937	206.4
[M]+	442.34415	207.2
[M]-	442.34525	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.35198

207.8

[M+Na]+

465.33392

213.2

[M-H]-

441.33742

210.9

[M+NH4]+

460.37852

226.7

[M+K]+

481.30786

209.8

[M+H-H2O]+

425.34196

204.6

[M+HCOO]-

487.34290

207.4

[M+CH3COO]-

501.35855

231.6

[M+Na-2H]-

463.31937

206.4

[M]+

442.34415

207.2

[M]-

442.34525

207.2

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

(e,6r)-6-[dihydroxy(tetramethyl)[?]yl]hept-3-en-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe