PubChemLite - Butoxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid (C24H36O4)

Structural Information

Molecular Formula

SMILES

CCCCOC[C@@]12CC3C(CCC3[C@@]4(C1(C(=CC2C4)C(C)C)C(=O)O)C=O)C

InChI

InChI=1S/C24H36O4/c1-5-6-9-28-14-23-12-18-16(4)7-8-19(18)22(13-25)11-17(23)10-20(15(2)3)24(22,23)21(26)27/h10,13,15-19H,5-9,11-12,14H2,1-4H3,(H,26,27)/t16?,17?,18?,19?,22-,23+,24?/m0/s1

InChIKey

YRRWMFJCZVGETN-RMIXZJQISA-N

Compound name

(2R,9S)-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-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]+	389.26863	199.7
[M+Na]+	411.25057	205.2
[M-H]-	387.25407	202.3
[M+NH4]+	406.29517	224.8
[M+K]+	427.22451	199.6
[M+H-H2O]+	371.25861	197.1
[M+HCOO]-	433.25955	211.0
[M+CH3COO]-	447.27520	222.4
[M+Na-2H]-	409.23602	196.0
[M]+	388.26080	202.9
[M]-	388.26190	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

199.7

[M+Na]+

411.25057

205.2

[M-H]-

387.25407

202.3

[M+NH4]+

406.29517

224.8

[M+K]+

427.22451

199.6

[M+H-H2O]+

371.25861

197.1

[M+HCOO]-

433.25955

211.0

[M+CH3COO]-

447.27520

222.4

[M+Na-2H]-

409.23602

196.0

[M]+

388.26080

202.9

[M]-

388.26190

202.9

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

Butoxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe