PubChemLite - 1-phenanthrenecarboxylic acid, 10-bromo-1,2,3,4,4a,9,10,10a-octahydro-1,4a,10a-trimethyl-7-(1-methylethyl)-9-oxo-, methyl ester, (1r,4ar,10s,10ar)- (C22H29BrO3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@]3([C@@H](C2=O)Br)C)(C)C(=O)OC)C

InChI

InChI=1S/C22H29BrO3/c1-13(2)14-8-9-16-15(12-14)17(24)18(23)22(5)20(16,3)10-7-11-21(22,4)19(25)26-6/h8-9,12-13,18H,7,10-11H2,1-6H3/t18-,20-,21+,22-/m1/s1

InChIKey

ZGYPYPQHFUMVRQ-PSWRPDDJSA-N

Compound name

methyl (1R,4aR,10S,10aR)-10-bromo-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-2,3,4,10-tetrahydrophenanthrene-1-carboxylate

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]+	421.13728	188.5
[M+Na]+	443.11922	198.7
[M-H]-	419.12272	195.5
[M+NH4]+	438.16382	210.6
[M+K]+	459.09316	187.9
[M+H-H2O]+	403.12726	189.3
[M+HCOO]-	465.12820	199.1
[M+CH3COO]-	479.14385	224.7
[M+Na-2H]-	441.10467	191.2
[M]+	420.12945	208.0
[M]-	420.13055	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.13728

188.5

[M+Na]+

443.11922

198.7

[M-H]-

419.12272

195.5

[M+NH4]+

438.16382

210.6

[M+K]+

459.09316

187.9

[M+H-H2O]+

403.12726

189.3

[M+HCOO]-

465.12820

199.1

[M+CH3COO]-

479.14385

224.7

[M+Na-2H]-

441.10467

191.2

[M]+

420.12945

208.0

[M]-

420.13055

208.0

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

1-phenanthrenecarboxylic acid, 10-bromo-1,2,3,4,4a,9,10,10a-octahydro-1,4a,10a-trimethyl-7-(1-methylethyl)-9-oxo-, methyl ester, (1r,4ar,10s,10ar)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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