PubChemLite - Bromophycolide i (C27H38Br2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38Br2O5/c1-16-6-9-21(28)26(4)12-10-22(29)27(5,33)13-11-23(31)25(2,3)34-24(32)17-7-8-20(30)18(14-17)15-19(16)26/h7-8,14,19,21-23,30-31,33H,1,6,9-13,15H2,2-5H3/t19-,21+,22?,23?,26+,27+/m1/s1

InChIKey

ILSVYGCEHGGXSV-QSQDZYEJSA-N

Compound name

(3R,7S,8S,12S)-7,11-dibromo-12,15,22-trihydroxy-8,12,16,16-tetramethyl-4-methylidene-17-oxatricyclo[17.3.1.03,8]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]+	601.11588	214.5
[M+Na]+	623.09782	220.9
[M-H]-	599.10132	216.9
[M+NH4]+	618.14242	225.7
[M+K]+	639.07176	207.9
[M+H-H2O]+	583.10586	226.4
[M+HCOO]-	645.10680	213.6
[M+CH3COO]-	659.12245	239.1
[M+Na-2H]-	621.08327	213.2
[M]+	600.10805	242.5
[M]-	600.10915	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.11588

214.5

[M+Na]+

623.09782

220.9

[M-H]-

599.10132

216.9

[M+NH4]+

618.14242

225.7

[M+K]+

639.07176

207.9

[M+H-H2O]+

583.10586

226.4

[M+HCOO]-

645.10680

213.6

[M+CH3COO]-

659.12245

239.1

[M+Na-2H]-

621.08327

213.2

[M]+

600.10805

242.5

[M]-

600.10915

242.5

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

Bromophycolide i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe