PubChemLite - Bromophycolide a (C27H37Br3O4)

Structural Information

Molecular Formula

SMILES

CC1=C2CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]([C@@H](CC[C@@]2([C@H](CC1)Br)C)Br)(C)O)C(C)(C)Br)O

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/h7-8,14,21-23,31,33H,6,9-13,15H2,1-5H3/t21-,22+,23-,26-,27-/m0/s1

InChIKey

SKIHYPQTROYIIT-VHXXJFIISA-N

Compound name

(7S,8S,11R,12S,15S)-7,11-dibromo-15-(2-bromopropan-2-yl)-12,21-dihydroxy-4,8,12-trimethyl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),3,18(22),19-tetraen-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	207.0
[M+Na]+	685.01342	210.5
[M-H]-	661.01692	209.6
[M+NH4]+	680.05802	215.2
[M+K]+	700.98736	198.3
[M+H-H2O]+	645.02146	224.1
[M+HCOO]-	707.02240	205.5
[M+CH3COO]-	721.03805	246.5
[M+Na-2H]-	682.99887	205.8
[M]+	662.02365	244.3
[M]-	662.02475	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.03148

207.0

[M+Na]+

685.01342

210.5

[M-H]-

661.01692

209.6

[M+NH4]+

680.05802

215.2

[M+K]+

700.98736

198.3

[M+H-H2O]+

645.02146

224.1

[M+HCOO]-

707.02240

205.5

[M+CH3COO]-

721.03805

246.5

[M+Na-2H]-

682.99887

205.8

[M]+

662.02365

244.3

[M]-

662.02475

244.3

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

Bromophycolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe