Quadrangularic acid e (C31H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C(=O)C[C@@H]([C@@]5(C)C(=O)O)O)C)C

InChI

InChI=1S/C31H48O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-24,32H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1

InChIKey

DFBCVZCHRMESFM-IPRKTUQPSA-N

Compound name

(1S,3S,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic 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]+	485.362536	214.3
[M+Na]+	507.344478	217.8
[M-H]-	483.347984	216.5
[M+NH4]+	502.389083	229.6
[M+K]+	523.318418	214.5
[M+H-H2O]+	467.352520	212.4
[M+HCOO]-	529.353461	211.7
[M+CH3COO]-	543.369111	241.9
[M+Na-2H]-	505.329926	209.3
[M]+	484.35471142	213.7
[M]-	484.35580858	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.362536

214.3

[M+Na]+

507.344478

217.8

[M-H]-

483.347984

216.5

[M+NH4]+

502.389083

229.6

[M+K]+

523.318418

214.5

[M+H-H2O]+

467.352520

212.4

[M+HCOO]-

529.353461

211.7

[M+CH3COO]-

543.369111

241.9

[M+Na-2H]-

505.329926

209.3

[M]+

484.35471142

213.7

[M]-

484.35580858

213.7

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

Quadrangularic acid e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe