CID 129904106

Methyl (2s)-4-methyl-2-[(1s,5s,6r)-6-(4-methylpiperazine-1-carbonyl)-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]pentanoate

Structural Information

Molecular Formula
C18H29N3O6
SMILES
CC(C)C[C@@H](C(=O)OC)N1C[C@@H]2O[C@H](C1=O)[C@@H](O2)C(=O)N3CCN(CC3)C
InChI
InChI=1S/C18H29N3O6/c1-11(2)9-12(18(24)25-4)21-10-13-26-14(15(27-13)17(21)23)16(22)20-7-5-19(3)6-8-20/h11-15H,5-10H2,1-4H3/t12-,13-,14+,15-/m0/s1
InChIKey
BXDAKPONSBOURC-XQLPTFJDSA-N
Compound name
methyl (2S)-4-methyl-2-[(1S,5S,7R)-7-(4-methylpiperazine-1-carbonyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.20563 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.21291 192.1
[M+Na]+ 406.19485 194.4
[M-H]- 382.19835 193.7
[M+NH4]+ 401.23945 199.8
[M+K]+ 422.16879 195.6
[M+H-H2O]+ 366.20289 184.1
[M+HCOO]- 428.20383 197.1
[M+CH3COO]- 442.21948 221.8
[M+Na-2H]- 404.18030 187.0
[M]+ 383.20508 192.4
[M]- 383.20618 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.