PubChemLite - 151106-12-6 (C27H28BrF2NO4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(N1/C=C/[C@@H](C[C@@H](CC(=O)OC)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)Br

InChI

InChI=1S/C27H28BrF2NO4/c1-16(2)26-25(28)24(17-4-8-19(29)9-5-17)27(18-6-10-20(30)11-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35-3/h4-13,16,21-22,32-33H,14-15H2,1-3H3/b13-12+/t21-,22-/m0/s1

InChIKey

MUTCAPXLKRYEPR-WYCPQIHASA-N

Compound name

methyl (E,3S,5R)-7-[4-bromo-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate

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]+	548.12428	227.7
[M+Na]+	570.10622	235.1
[M-H]-	546.10972	233.3
[M+NH4]+	565.15082	235.7
[M+K]+	586.08016	221.8
[M+H-H2O]+	530.11426	223.1
[M+HCOO]-	592.11520	238.1
[M+CH3COO]-	606.13085	241.5
[M+Na-2H]-	568.09167	218.9
[M]+	547.11645	246.3
[M]-	547.11755	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.12428

227.7

[M+Na]+

570.10622

235.1

[M-H]-

546.10972

233.3

[M+NH4]+

565.15082

235.7

[M+K]+

586.08016

221.8

[M+H-H2O]+

530.11426

223.1

[M+HCOO]-

592.11520

238.1

[M+CH3COO]-

606.13085

241.5

[M+Na-2H]-

568.09167

218.9

[M]+

547.11645

246.3

[M]-

547.11755

246.3

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

151106-12-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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