CID 10696525

Ei-1511-3

Structural Information

Molecular Formula
C27H30N2O7
SMILES
CC(C)C/C=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/C27H30N2O7/c1-17(2)10-6-5-8-11-21(32)28-18-16-27(35,26-25(36-26)24(18)34)15-9-4-3-7-12-22(33)29-23-19(30)13-14-20(23)31/h3-9,11-12,15-17,25-26,30,35H,10,13-14H2,1-2H3,(H,28,32)(H,29,33)/b4-3+,6-5+,11-8+,12-7+,15-9+/t25-,26-,27+/m1/s1
InChIKey
NUTSBYCZDOSSIV-FFXBEMEVSA-N
Compound name
(2E,4E)-N-[(1S,5S,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]-7-methylocta-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

494.2053 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.21258 212.3
[M+Na]+ 517.19452 217.0
[M-H]- 493.19802 217.1
[M+NH4]+ 512.23912 216.5
[M+K]+ 533.16846 209.7
[M+H-H2O]+ 477.20256 207.8
[M+HCOO]- 539.20350 225.9
[M+CH3COO]- 553.21915 241.4
[M+Na-2H]- 515.17997 208.2
[M]+ 494.20475 216.3
[M]- 494.20585 216.3
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.