PubChemLite - Trichophycin c (C22H32Cl2O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@H](C/C(=C/Cl)/CC1=CC=CC=C1)O)C[C@@H](C)[C@H](C/C=C/Cl)O

InChI

InChI=1S/C22H32Cl2O2/c1-17(13-18(2)22(26)9-6-12-23)10-11-21(25)15-20(16-24)14-19-7-4-3-5-8-19/h3-8,12,16-18,21-22,25-26H,9-11,13-15H2,1-2H3/b12-6+,20-16+/t17-,18-,21-,22+/m1/s1

InChIKey

SJNVRGHRZJFALE-COCHCKKMSA-N

Compound name

(1E,4R,7R,9R,10S,12E)-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-diene-4,10-diol

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]+	399.18523	197.3
[M+Na]+	421.16717	199.2
[M-H]-	397.17067	195.7
[M+NH4]+	416.21177	208.2
[M+K]+	437.14111	191.1
[M+H-H2O]+	381.17521	192.2
[M+HCOO]-	443.17615	201.4
[M+CH3COO]-	457.19180	218.0
[M+Na-2H]-	419.15262	190.8
[M]+	398.17740	200.0
[M]-	398.17850	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.18523

197.3

[M+Na]+

421.16717

199.2

[M-H]-

397.17067

195.7

[M+NH4]+

416.21177

208.2

[M+K]+

437.14111

191.1

[M+H-H2O]+

381.17521

192.2

[M+HCOO]-

443.17615

201.4

[M+CH3COO]-

457.19180

218.0

[M+Na-2H]-

419.15262

190.8

[M]+

398.17740

200.0

[M]-

398.17850

200.0

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

Trichophycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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