CID 10743861

Ei-1625-2

Structural Information

Molecular Formula
C27H32N2O7
SMILES
CCCCC(C)/C=C/C(=O)NC1=C[C@@]([C@H]2[C@@H](C1=O)O2)(/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O
InChI
InChI=1S/C27H32N2O7/c1-3-4-9-17(2)11-14-22(33)28-18-16-27(35,26-25(36-26)24(18)34)15-8-6-5-7-10-21(32)29-23-19(30)12-13-20(23)31/h5-8,10-11,14-17,25-26,30,35H,3-4,9,12-13H2,1-2H3,(H,28,33)(H,29,32)/b6-5+,10-7+,14-11+,15-8+/t17?,25-,26-,27-/m1/s1
InChIKey
LEERCZRUWSNMMK-GIWWSJOHSA-N
Compound name
(E)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4-methyloct-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

496.22095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.22823 212.9
[M+Na]+ 519.21017 217.1
[M-H]- 495.21367 217.5
[M+NH4]+ 514.25477 216.9
[M+K]+ 535.18411 210.5
[M+H-H2O]+ 479.21821 208.2
[M+HCOO]- 541.21915 226.2
[M+CH3COO]- 555.23480 242.5
[M+Na-2H]- 517.19562 208.8
[M]+ 496.22040 217.6
[M]- 496.22150 217.6
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.