PubChemLite - Tribromo-dihydroxy-tetramethyl-methylene-[?]one (C27H37Br3O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC([C@@](CCC(C(OC(=O)C3=CC(=C(C=C3)O)C[C@@H]1C(=C)CC[C@@H]2Br)(C)C)Br)(C)O)Br

InChI

InChI=1S/C27H37Br3O4/c1-16-6-9-22(29)26(4)12-10-23(30)27(5,33)13-11-21(28)25(2,3)34-24(32)17-7-8-20(31)18(14-17)15-19(16)26/h7-8,14,19,21-23,31,33H,1,6,9-13,15H2,2-5H3/t19-,21?,22+,23?,26+,27+/m1/s1

InChIKey

REIKJJVRPXQDAV-PIABOGGFSA-N

Compound name

(3R,7S,8S,12S)-7,11,15-tribromo-12,22-dihydroxy-8,12,16,16-tetramethyl-4-methylidene-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),19(23),20-trien-18-one

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]+	663.03148	200.8
[M+Na]+	685.01342	204.8
[M-H]-	661.01692	203.6
[M+NH4]+	680.05802	210.2
[M+K]+	700.98736	192.5
[M+H-H2O]+	645.02146	218.4
[M+HCOO]-	707.02240	199.5
[M+CH3COO]-	721.03805	246.2
[M+Na-2H]-	682.99887	199.3
[M]+	662.02365	237.4
[M]-	662.02475	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.03148

200.8

[M+Na]+

685.01342

204.8

[M-H]-

661.01692

203.6

[M+NH4]+

680.05802

210.2

[M+K]+

700.98736

192.5

[M+H-H2O]+

645.02146

218.4

[M+HCOO]-

707.02240

199.5

[M+CH3COO]-

721.03805

246.2

[M+Na-2H]-

682.99887

199.3

[M]+

662.02365

237.4

[M]-

662.02475

237.4

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

Tribromo-dihydroxy-tetramethyl-methylene-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe