PubChemLite - Bromophycolide c (C27H38Br2O5)

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)O)O

InChI

InChI=1S/C27H38Br2O5/c1-16-6-9-21(28)26(4)12-10-22(29)27(5,33)13-11-23(25(2,3)32)34-24(31)17-7-8-20(30)18(14-17)15-19(16)26/h7-8,14,21-23,30,32-33H,6,9-13,15H2,1-5H3/t21-,22+,23-,26-,27-/m0/s1

InChIKey

AFAQWCBBSKZOJA-VHXXJFIISA-N

Compound name

(7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-15-(2-hydroxypropan-2-yl)-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]+	601.11588	219.6
[M+Na]+	623.09782	225.3
[M-H]-	599.10132	221.6
[M+NH4]+	618.14242	229.2
[M+K]+	639.07176	212.6
[M+H-H2O]+	583.10586	231.0
[M+HCOO]-	645.10680	218.6
[M+CH3COO]-	659.12245	239.6
[M+Na-2H]-	621.08327	219.1
[M]+	600.10805	248.7
[M]-	600.10915	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.11588

219.6

[M+Na]+

623.09782

225.3

[M-H]-

599.10132

221.6

[M+NH4]+

618.14242

229.2

[M+K]+

639.07176

212.6

[M+H-H2O]+

583.10586

231.0

[M+HCOO]-

645.10680

218.6

[M+CH3COO]-

659.12245

239.6

[M+Na-2H]-

621.08327

219.1

[M]+

600.10805

248.7

[M]-

600.10915

248.7

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

Bromophycolide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe