CID 118796885

4-hydroxyprotoasukamycin

Structural Information

Molecular Formula
C31H34N2O6
SMILES
C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C[C@](C=CC2=O)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O
InChI
InChI=1S/C31H34N2O6/c34-25-19-21-31(39,20-11-4-3-10-16-29(38)33-30-26(35)17-18-27(30)36)22-24(25)32-28(37)15-9-2-1-6-12-23-13-7-5-8-14-23/h1-4,6,9-12,15-16,19-23,35,39H,5,7-8,13-14,17-18H2,(H,32,37)(H,33,38)/b2-1+,4-3+,12-6+,15-9+,16-10+,20-11+/t31-/m1/s1
InChIKey
RUBKTXQILUKTNG-DWRCUFDSSA-N
Compound name
(2E,4E,6E)-7-cyclohexyl-N-[(3R)-3-hydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexa-1,4-dien-1-yl]hepta-2,4,6-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.2417 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.24898 229.1
[M+Na]+ 553.23092 228.1
[M-H]- 529.23442 233.2
[M+NH4]+ 548.27552 235.3
[M+K]+ 569.20486 219.5
[M+H-H2O]+ 513.23896 220.8
[M+HCOO]- 575.23990 242.5
[M+CH3COO]- 589.25555 243.3
[M+Na-2H]- 551.21637 221.4
[M]+ 530.24115 221.7
[M]- 530.24225 221.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.