PubChemLite - Bromophycolide f (C27H37BrO5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](OC(=O)C3=CC(=C(C=C3)O)C[C@@H]4C(=C)CC[C@@H]([C@]4(CC[C@@H]1O2)C)Br)C(C)(C)O

InChI

InChI=1S/C27H37BrO5/c1-16-6-9-21(28)26(4)12-10-23-27(5,33-23)13-11-22(25(2,3)31)32-24(30)17-7-8-20(29)18(14-17)15-19(16)26/h7-8,14,19,21-23,29,31H,1,6,9-13,15H2,2-5H3/t19-,21+,22+,23+,26+,27+/m1/s1

InChIKey

DRPSOKQUGMQRLO-KXSKSBKOSA-N

Compound name

(3R,7S,8S,11S,13S,16S)-7-bromo-22-hydroxy-16-(2-hydroxypropan-2-yl)-8,13-dimethyl-4-methylidene-12,17-dioxatetracyclo[17.3.1.03,8.011,13]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]+	521.18971	217.6
[M+Na]+	543.17165	226.4
[M-H]-	519.17515	221.5
[M+NH4]+	538.21625	224.6
[M+K]+	559.14559	219.4
[M+H-H2O]+	503.17969	222.6
[M+HCOO]-	565.18063	217.3
[M+CH3COO]-	579.19628	233.3
[M+Na-2H]-	541.15710	219.5
[M]+	520.18188	233.9
[M]-	520.18298	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18971

217.6

[M+Na]+

543.17165

226.4

[M-H]-

519.17515

221.5

[M+NH4]+

538.21625

224.6

[M+K]+

559.14559

219.4

[M+H-H2O]+

503.17969

222.6

[M+HCOO]-

565.18063

217.3

[M+CH3COO]-

579.19628

233.3

[M+Na-2H]-

541.15710

219.5

[M]+

520.18188

233.9

[M]-

520.18298

233.9

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

Bromophycolide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe