PubChemLite - Bromophycolide g (C27H38Br2O5)

Structural Information

Molecular Formula

SMILES

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

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/h7-8,14,21-23,30-31,33H,6,9-13,15H2,1-5H3/t21-,22?,23?,26-,27-/m0/s1

InChIKey

XOKHBXFRCKLTFQ-MCFYLCHASA-N

Compound name

(7S,8S,12S)-7,11-dibromo-12,15,22-trihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-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	214.6
[M+Na]+	623.09782	221.5
[M-H]-	599.10132	217.3
[M+NH4]+	618.14242	226.0
[M+K]+	639.07176	208.9
[M+H-H2O]+	583.10586	226.3
[M+HCOO]-	645.10680	214.7
[M+CH3COO]-	659.12245	239.2
[M+Na-2H]-	621.08327	213.9
[M]+	600.10805	244.2
[M]-	600.10915	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.11588

214.6

[M+Na]+

623.09782

221.5

[M-H]-

599.10132

217.3

[M+NH4]+

618.14242

226.0

[M+K]+

639.07176

208.9

[M+H-H2O]+

583.10586

226.3

[M+HCOO]-

645.10680

214.7

[M+CH3COO]-

659.12245

239.2

[M+Na-2H]-

621.08327

213.9

[M]+

600.10805

244.2

[M]-

600.10915

244.2

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

Bromophycolide g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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