Cytochalasin o (C28H37NO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C/[C@](C1)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O

InChI

InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,21-,22-,23+,24-,25+,27-,28+/m0/s1

InChIKey

UMHVFKLUODBPSC-USMISTALSA-N

Compound name

(1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-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]+	452.279526	212.0
[M+Na]+	474.261468	218.1
[M-H]-	450.264974	212.5
[M+NH4]+	469.306073	222.3
[M+K]+	490.235408	211.7
[M+H-H2O]+	434.269510	208.3
[M+HCOO]-	496.270451	218.8
[M+CH3COO]-	510.286101	217.4
[M+Na-2H]-	472.246916	206.8
[M]+	451.27170142	205.1
[M]-	451.27279858	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.279526

212.0

[M+Na]+

474.261468

218.1

[M-H]-

450.264974

212.5

[M+NH4]+

469.306073

222.3

[M+K]+

490.235408

211.7

[M+H-H2O]+

434.269510

208.3

[M+HCOO]-

496.270451

218.8

[M+CH3COO]-

510.286101

217.4

[M+Na-2H]-

472.246916

206.8

[M]+

451.27170142

205.1

[M]-

451.27279858

205.1

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

Cytochalasin o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe