PubChemLite - Bromophycolide e (C27H36Br2O4)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]([C@@H](CC[C@@]2([C@H](CCC(=C)[C@H]2CC3=C(C=CC(=C3)C(=O)O1)O)Br)C)Br)(C)O

InChI

InChI=1S/C27H36Br2O4/c1-16(2)22-10-13-27(5,32)24(29)11-12-26(4)20(17(3)6-9-23(26)28)15-19-14-18(25(31)33-22)7-8-21(19)30/h7-8,14,20,22-24,30,32H,1,3,6,9-13,15H2,2,4-5H3/t20-,22+,23+,24-,26+,27+/m1/s1

InChIKey

IPAZKUSUTMJKCC-LXZFFOPQSA-N

Compound name

(3R,7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-8,12-dimethyl-4-methylidene-15-prop-1-en-2-yl-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]+	583.10528	213.4
[M+Na]+	605.08722	219.2
[M-H]-	581.09072	216.2
[M+NH4]+	600.13182	224.1
[M+K]+	621.06116	205.5
[M+H-H2O]+	565.09526	224.8
[M+HCOO]-	627.09620	213.3
[M+CH3COO]-	641.11185	239.1
[M+Na-2H]-	603.07267	210.7
[M]+	582.09745	240.6
[M]-	582.09855	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.10528

213.4

[M+Na]+

605.08722

219.2

[M-H]-

581.09072

216.2

[M+NH4]+

600.13182

224.1

[M+K]+

621.06116

205.5

[M+H-H2O]+

565.09526

224.8

[M+HCOO]-

627.09620

213.3

[M+CH3COO]-

641.11185

239.1

[M+Na-2H]-

603.07267

210.7

[M]+

582.09745

240.6

[M]-

582.09855

240.6

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

Bromophycolide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe