PubChemLite - 4-aaqb (C26H38O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](OC1=O)C/C(=C/CC/C(=C/C[C@@H]2[C@H](C(=O)C(=C([C@@H]2OC(=O)C)OC)OC)C)/C)/C

InChI

InChI=1S/C26H38O7/c1-15(9-8-10-16(2)13-20-14-17(3)26(29)33-20)11-12-21-18(4)22(28)24(30-6)25(31-7)23(21)32-19(5)27/h10-11,17-18,20-21,23H,8-9,12-14H2,1-7H3/b15-11+,16-10+/t17-,18+,20-,21+,23+/m0/s1

InChIKey

XXAVUEUAHANHQA-ZXOJLNOSSA-N

Compound name

[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate

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]+	463.26903	211.1
[M+Na]+	485.25097	214.8
[M-H]-	461.25447	217.3
[M+NH4]+	480.29557	220.6
[M+K]+	501.22491	213.2
[M+H-H2O]+	445.25901	204.8
[M+HCOO]-	507.25995	224.8
[M+CH3COO]-	521.27560	239.6
[M+Na-2H]-	483.23642	201.0
[M]+	462.26120	217.6
[M]-	462.26230	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.26903

211.1

[M+Na]+

485.25097

214.8

[M-H]-

461.25447

217.3

[M+NH4]+

480.29557

220.6

[M+K]+

501.22491

213.2

[M+H-H2O]+

445.25901

204.8

[M+HCOO]-

507.25995

224.8

[M+CH3COO]-

521.27560

239.6

[M+Na-2H]-

483.23642

201.0

[M]+

462.26120

217.6

[M]-

462.26230

217.6

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

4-aaqb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe