CID 6445221

(11)cytochalasa-6(12),13,19-triene-1,17-dione, 7-(acetyloxy)-18,21-dihydroxy-16,18-dimethyl-10-phenyl-, (7s,13e,16s,18r,19e,21r)-

Structural Information

Molecular Formula
C30H37NO6
SMILES
C[C@H]1C/C=C\[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C\[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)OC(=O)C
InChI
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(37-20(4)32)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(33)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14-/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1
InChIKey
ZDNUNEDKLIRILA-IRESTULGSA-N
Compound name
[(1R,2R,3Z,5R,7S,9Z,11R,12S,14S,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.2621 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.269376 221.1
[M+Na]+ 530.251318 226.4
[M-H]- 506.254824 222.3
[M+NH4]+ 525.295923 229.3
[M+K]+ 546.225258 221.3
[M+H-H2O]+ 490.259360 217.7
[M+HCOO]- 552.260301 226.9
[M+CH3COO]- 566.275951 236.4
[M+Na-2H]- 528.236766 213.8
[M]+ 507.26155142 215.7
[M]- 507.26264858 215.7
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.