PubChemLite - Chembl434845 (C31H35NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CCOC(=O)C5=CC6=CC=CC=C6N=C5

InChI

InChI=1S/C31H35NO5/c1-18(2)25-13-22-14-30(17-33)24-9-8-19(3)23(24)15-29(22,31(25,30)28(35)36)10-11-37-27(34)21-12-20-6-4-5-7-26(20)32-16-21/h4-7,12-13,16-19,22-24H,8-11,14-15H2,1-3H3,(H,35,36)/t19-,22?,23?,24?,29?,30?,31?/m1/s1

InChIKey

HEADUFYJGJXJKY-NVICVASASA-N

Compound name

(5R)-9-formyl-5-methyl-13-propan-2-yl-2-[2-(quinoline-3-carbonyloxy)ethyl]tetracyclo[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]+	502.25881	224.0
[M+Na]+	524.24075	228.9
[M-H]-	500.24425	229.7
[M+NH4]+	519.28535	243.2
[M+K]+	540.21469	222.8
[M+H-H2O]+	484.24879	217.3
[M+HCOO]-	546.24973	231.9
[M+CH3COO]-	560.26538	230.4
[M+Na-2H]-	522.22620	218.5
[M]+	501.25098	226.8
[M]-	501.25208	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.25881

224.0

[M+Na]+

524.24075

228.9

[M-H]-

500.24425

229.7

[M+NH4]+

519.28535

243.2

[M+K]+

540.21469

222.8

[M+H-H2O]+

484.24879

217.3

[M+HCOO]-

546.24973

231.9

[M+CH3COO]-

560.26538

230.4

[M+Na-2H]-

522.22620

218.5

[M]+

501.25098

226.8

[M]-

501.25208

226.8

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

Chembl434845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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