PubChemLite - Cylindrofridin b (C38H59ClO7)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](CCCC[C@H](C)[C@H](C1=CC(=CC(=C1)O)O)OC(=O)C)C2=C(C=C(C=C2O)[C@@H]([C@@H](C)CCCCC(CCCC)Cl)O)O

InChI

InChI=1S/C38H59ClO7/c1-6-8-16-28(17-12-10-15-26(4)38(46-27(5)40)30-20-32(41)24-33(42)21-30)36-34(43)22-29(23-35(36)44)37(45)25(3)14-11-13-19-31(39)18-9-7-2/h20-26,28,31,37-38,41-45H,6-19H2,1-5H3/t25-,26-,28-,31?,37+,38+/m0/s1

InChIKey

OALOPYYRKWCJGW-KIWBYYFGSA-N

Compound name

[(1R,2S,7S)-7-[4-[(1R,2S)-7-chloro-1-hydroxy-2-methylundecyl]-2,6-dihydroxyphenyl]-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate

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]+	663.40224	263.9
[M+Na]+	685.38418	260.3
[M-H]-	661.38768	261.1
[M+NH4]+	680.42878	241.7
[M+K]+	701.35812	255.7
[M+H-H2O]+	645.39222	256.1
[M+HCOO]-	707.39316	235.7
[M+CH3COO]-	721.40881	268.6
[M+Na-2H]-	683.36963	247.0
[M]+	662.39441	271.8
[M]-	662.39551	271.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.40224

263.9

[M+Na]+

685.38418

260.3

[M-H]-

661.38768

261.1

[M+NH4]+

680.42878

241.7

[M+K]+

701.35812

255.7

[M+H-H2O]+

645.39222

256.1

[M+HCOO]-

707.39316

235.7

[M+CH3COO]-

721.40881

268.6

[M+Na-2H]-

683.36963

247.0

[M]+

662.39441

271.8

[M]-

662.39551

271.8

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

Cylindrofridin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe