(6r)-2-methyl-6-[tetramethyl(oxo)[?]yl]heptanoic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h19-23H,7-18H2,1-6H3,(H,32,33)/t19-,20?,21-,22+,23+,27-,28+,29?,30?/m1/s1

InChIKey

IIUXRYBFJIQPEV-ZPAICZMDSA-N

Compound name

(6R)-2-methyl-6-[(8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid

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]+	457.367626	212.1
[M+Na]+	479.349568	215.7
[M-H]-	455.353074	215.7
[M+NH4]+	474.394173	229.0
[M+K]+	495.323508	212.6
[M+H-H2O]+	439.357610	208.2
[M+HCOO]-	501.358551	212.0
[M+CH3COO]-	515.374201	237.8
[M+Na-2H]-	477.335016	208.2
[M]+	456.35980142	211.8
[M]-	456.36089858	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

212.1

[M+Na]+

479.349568

215.7

[M-H]-

455.353074

215.7

[M+NH4]+

474.394173

229.0

[M+K]+

495.323508

212.6

[M+H-H2O]+

439.357610

208.2

[M+HCOO]-

501.358551

212.0

[M+CH3COO]-

515.374201

237.8

[M+Na-2H]-

477.335016

208.2

[M]+

456.35980142

211.8

[M]-

456.36089858

211.8

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

(6r)-2-methyl-6-[tetramethyl(oxo)[?]yl]heptanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe