CID 6440868

Cytochalasin c

Structural Information

Molecular Formula
C30H37NO6
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=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)C)O
InChI
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/b13-9-,15-14-/t17-,22-,23?,24+,25-,26+,29+,30+/m0/s1
InChIKey
NAIODHJWOHMDJX-NGFXLRBHSA-N
Compound name
[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

291
Patents

507.2621 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.26938 221.2
[M+Na]+ 530.25132 227.2
[M-H]- 506.25482 223.0
[M+NH4]+ 525.29592 229.6
[M+K]+ 546.22526 222.7
[M+H-H2O]+ 490.25936 217.6
[M+HCOO]- 552.26030 228.3
[M+CH3COO]- 566.27595 236.5
[M+Na-2H]- 528.23677 214.8
[M]+ 507.26155 218.0
[M]- 507.26265 218.0
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.