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

1
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

patents stripe