CID 5311334

Ono-3708

Structural Information

Molecular Formula
C23H37NO4
SMILES
CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NC(=O)[C@@H](C3CCCC3)O)C/C=C\CCCC(=O)O)C
InChI
InChI=1S/C23H37NO4/c1-23(2)16-13-18(23)17(11-5-3-4-6-12-20(25)26)19(14-16)24-22(28)21(27)15-9-7-8-10-15/h3,5,15-19,21,27H,4,6-14H2,1-2H3,(H,24,28)(H,25,26)/b5-3-/t16-,17+,18+,19+,21-/m1/s1
InChIKey
SXHUZJPIRVLMHY-AZPSIHDESA-N
Compound name
(Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-cyclopentyl-2-hydroxyacetyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

101
References

34
Patents

391.27225 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.27953 200.8
[M+Na]+ 414.26147 199.2
[M+NH4]+ 409.30607 203.8
[M+K]+ 430.23541 196.1
[M-H]- 390.26497 194.5
[M+Na-2H]- 412.24692 191.9
[M]+ 391.27170 197.0
[M]- 391.27280 197.0
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