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

6
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

patents stripe