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

1
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

patents stripe