PubChemLite - Rogioldiol a (C20H33BrO2)

Structural Information

Molecular Formula

SMILES

C/C(=C\[C@H](C1C(=C)CCCC1(C)C)O)/C2CC[C@@]([C@H](C2)Br)(C)O

InChI

InChI=1S/C20H33BrO2/c1-13-7-6-9-19(3,4)18(13)16(22)11-14(2)15-8-10-20(5,23)17(21)12-15/h11,15-18,22-23H,1,6-10,12H2,2-5H3/b14-11+/t15?,16-,17+,18?,20-/m1/s1

InChIKey

IKHMPNKZAQZLMJ-ZQMWVMSOSA-N

Compound name

(1R,2S)-2-bromo-4-[(E,4R)-4-(2,2-dimethyl-6-methylidenecyclohexyl)-4-hydroxybut-2-en-2-yl]-1-methylcyclohexan-1-ol

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]+	385.17366	187.3
[M+Na]+	407.15560	193.0
[M-H]-	383.15910	192.1
[M+NH4]+	402.20020	205.3
[M+K]+	423.12954	180.4
[M+H-H2O]+	367.16364	188.7
[M+HCOO]-	429.16458	194.8
[M+CH3COO]-	443.18023	213.1
[M+Na-2H]-	405.14105	184.1
[M]+	384.16583	198.0
[M]-	384.16693	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.17366

187.3

[M+Na]+

407.15560

193.0

[M-H]-

383.15910

192.1

[M+NH4]+

402.20020

205.3

[M+K]+

423.12954

180.4

[M+H-H2O]+

367.16364

188.7

[M+HCOO]-

429.16458

194.8

[M+CH3COO]-

443.18023

213.1

[M+Na-2H]-

405.14105

184.1

[M]+

384.16583

198.0

[M]-

384.16693

198.0

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

Rogioldiol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe