CID 13892287

Cytochalasin o

Structural Information

Molecular Formula
C28H37NO4
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

compound 2d structure
2
Annotation Hits

0
References

175
Patents

451.27225 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.27953 212.0
[M+Na]+ 474.26147 218.1
[M-H]- 450.26497 212.5
[M+NH4]+ 469.30607 222.3
[M+K]+ 490.23541 211.7
[M+H-H2O]+ 434.26951 208.3
[M+HCOO]- 496.27045 218.8
[M+CH3COO]- 510.28610 217.4
[M+Na-2H]- 472.24692 206.8
[M]+ 451.27170 205.1
[M]- 451.27280 205.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe