CID 6857724

Platensimycin

Structural Information

Molecular Formula
C24H27NO7
SMILES
C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2
InChI
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
InChIKey
CSOMAHTTWTVBFL-OFBLZTNGSA-N
Compound name
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

135
References

3501
Patents

441.17874 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.18602 195.6
[M+Na]+ 464.16796 199.4
[M-H]- 440.17146 195.6
[M+NH4]+ 459.21256 215.5
[M+K]+ 480.14190 196.5
[M+H-H2O]+ 424.17600 191.1
[M+HCOO]- 486.17694 199.0
[M+CH3COO]- 500.19259 202.2
[M+Na-2H]- 462.15341 199.6
[M]+ 441.17819 200.9
[M]- 441.17929 200.9
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.