CID 6440067

(2e,4e)-n-[[(2r,3s,4r,5r)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(1s)-2-[(1r)-2-[(1r)-2-[(1r,2s)-2-[(e)-2-[(1r,2r)-2-methylcyclopropyl]ethenyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]penta-2,4-dienamide

Structural Information

Molecular Formula
C32H43N3O6
SMILES
C[C@@H]1C[C@H]1/C=C/[C@@H]2C[C@H]2C3C[C@H]3C4C[C@H]4C5C[C@H]5/C=C/C=C/C(=O)NC[C@@H]6[C@H]([C@H]([C@@H](O6)N7CCC(=O)NC7=O)O)O
InChI
InChI=1S/C32H43N3O6/c1-16-10-17(16)6-7-19-12-21(19)23-14-25(23)24-13-22(24)20-11-18(20)4-2-3-5-27(36)33-15-26-29(38)30(39)31(41-26)35-9-8-28(37)34-32(35)40/h2-7,16-26,29-31,38-39H,8-15H2,1H3,(H,33,36)(H,34,37,40)/b4-2+,5-3+,7-6+/t16-,17-,18-,19-,20?,21-,22+,23?,24?,25-,26-,29-,30-,31-/m1/s1
InChIKey
QOOORVUXEUQEKV-WUUQHQPQSA-N
Compound name
(2E,4E)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(1S)-2-[(1R)-2-[(1R)-2-[(1R,2S)-2-[(E)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]penta-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

4
Patents

565.3152 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.32248 198.4
[M+Na]+ 588.30442 191.7
[M-H]- 564.30792 200.6
[M+NH4]+ 583.34902 186.9
[M+K]+ 604.27836 191.9
[M+H-H2O]+ 548.31246 198.7
[M+HCOO]- 610.31340 196.3
[M+CH3COO]- 624.32905 254.4
[M+Na-2H]- 586.28987 186.8
[M]+ 565.31465 198.3
[M]- 565.31575 198.3
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.