CID 171120002

Cytochalasin h1

Structural Information

Molecular Formula
C31H41NO5
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)(C)OC)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C31H41NO5/c1-19-11-10-14-24-28(34)21(3)20(2)27-25(17-23-12-8-7-9-13-23)32-29(35)31(24,27)26(37-22(4)33)15-16-30(5,18-19)36-6/h7-10,12-16,19-20,24-28,34H,3,11,17-18H2,1-2,4-6H3,(H,32,35)/b14-10+,16-15+/t19-,20+,24-,25-,26+,27-,28+,30-,31+/m0/s1
InChIKey
WWRGSXNVSSJVGN-HGXVHBSISA-N
Compound name
[(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-12-hydroxy-5-methoxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.29846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.30574 223.6
[M+Na]+ 530.28768 228.0
[M-H]- 506.29118 225.6
[M+NH4]+ 525.33228 232.4
[M+K]+ 546.26162 223.1
[M+H-H2O]+ 490.29572 219.2
[M+HCOO]- 552.29666 230.3
[M+CH3COO]- 566.31231 238.0
[M+Na-2H]- 528.27313 216.2
[M]+ 507.29791 218.9
[M]- 507.29901 218.9
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.