PubChemLite - Bromophycolide d (C27H37Br3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37Br3O4/c1-16-6-9-21(28)26(4)12-10-22(29)27(5,33)13-11-23(25(2,3)30)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

FSMLSBUFRKSDGX-AVUAXDHISA-N

Compound name

(3R,7S,8S,11R,12S,15S)-7,11-dibromo-15-(2-bromopropan-2-yl)-12,21-dihydroxy-8,12-dimethyl-4-methylidene-16-oxatricyclo[16.3.1.03,8]docosa-1(21),18(22),19-trien-17-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	206.8
[M+Na]+	685.01342	210.0
[M-H]-	661.01692	209.2
[M+NH4]+	680.05802	215.0
[M+K]+	700.98736	197.5
[M+H-H2O]+	645.02146	224.1
[M+HCOO]-	707.02240	204.7
[M+CH3COO]-	721.03805	246.4
[M+Na-2H]-	682.99887	205.2
[M]+	662.02365	243.0
[M]-	662.02475	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.03148

206.8

[M+Na]+

685.01342

210.0

[M-H]-

661.01692

209.2

[M+NH4]+

680.05802

215.0

[M+K]+

700.98736

197.5

[M+H-H2O]+

645.02146

224.1

[M+HCOO]-

707.02240

204.7

[M+CH3COO]-

721.03805

246.4

[M+Na-2H]-

682.99887

205.2

[M]+

662.02365

243.0

[M]-

662.02475

243.0

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

Bromophycolide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe