CID 5458383

Cytochalasin a

Structural Information

Molecular Formula
C29H35NO5
SMILES
C[C@@H]1CCCC(=O)/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O
InChI
InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,23+,24+,26+,27-,29-/m1/s1
InChIKey
ZMAODHOXRBLOQO-TZVKRXPSSA-N
Compound name
(1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

74
References

503
Patents

477.25153 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.25881 215.7
[M+Na]+ 500.24075 220.1
[M-H]- 476.24425 219.2
[M+NH4]+ 495.28535 221.8
[M+K]+ 516.21469 215.1
[M+H-H2O]+ 460.24879 211.2
[M+HCOO]- 522.24973 222.0
[M+CH3COO]- 536.26538 220.7
[M+Na-2H]- 498.22620 208.7
[M]+ 477.25098 206.9
[M]- 477.25208 206.9
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

No patent data available for this compound.