CID 10792075

Ei-1511-5

Structural Information

Molecular Formula
C29H32N2O7
SMILES
CCC(C)/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/C29H32N2O7/c1-3-19(2)12-8-4-5-9-13-23(34)30-20-18-29(37,28-27(38-28)26(20)36)17-11-7-6-10-14-24(35)31-25-21(32)15-16-22(25)33/h4-14,17-19,27-28,32,37H,3,15-16H2,1-2H3,(H,30,34)(H,31,35)/b5-4+,7-6+,12-8+,13-9+,14-10+,17-11+/t19?,27-,28-,29+/m1/s1
InChIKey
OTILGUINRVYYKM-BSZZVILASA-N
Compound name
(2E,4E,6E)-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]-8-methyldeca-2,4,6-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

520.22095 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.22823 219.5
[M+Na]+ 543.21017 223.6
[M-H]- 519.21367 223.8
[M+NH4]+ 538.25477 222.6
[M+K]+ 559.18411 215.4
[M+H-H2O]+ 503.21821 214.8
[M+HCOO]- 565.21915 232.5
[M+CH3COO]- 579.23480 245.8
[M+Na-2H]- 541.19562 214.5
[M]+ 520.22040 223.4
[M]- 520.22150 223.4
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