PubChemLite - Isopropyl(trimethyl)[?]carboxylic acid (C25H38O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC23[C@@H](CC[C@H]2[C@]3(C4=C1C[C@]5(CC[C@@H]([C@@H]5C4)C(C)C)C(=O)O)C)C

InChI

InChI=1S/C25H38O2/c1-14(2)17-9-10-24(22(26)27)13-18-15(3)8-11-25-16(4)6-7-21(25)23(25,5)19(18)12-20(17)24/h14-17,20-21H,6-13H2,1-5H3,(H,26,27)/t15-,16-,17-,20+,21+,23-,24+,25?/m1/s1

InChIKey

NIPLHBICVYPMDJ-NNEUJPSKSA-N

Compound name

(2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-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]+	371.29445	187.4
[M+Na]+	393.27639	193.2
[M-H]-	369.27989	193.8
[M+NH4]+	388.32099	205.6
[M+K]+	409.25033	188.1
[M+H-H2O]+	353.28443	184.9
[M+HCOO]-	415.28537	193.6
[M+CH3COO]-	429.30102	195.2
[M+Na-2H]-	391.26184	183.7
[M]+	370.28662	184.7
[M]-	370.28772	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.29445

187.4

[M+Na]+

393.27639

193.2

[M-H]-

369.27989

193.8

[M+NH4]+

388.32099

205.6

[M+K]+

409.25033

188.1

[M+H-H2O]+

353.28443

184.9

[M+HCOO]-

415.28537

193.6

[M+CH3COO]-

429.30102

195.2

[M+Na-2H]-

391.26184

183.7

[M]+

370.28662

184.7

[M]-

370.28772

184.7

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

Isopropyl(trimethyl)[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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