CID 469222

Tritert-butyl 11-[5-[[(2s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]-5-oxo-pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Structural Information

Molecular Formula
C39H65N7O11
SMILES
CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CCCC(=O)OC[C@@H]2CC[C@@H](O2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C39H65N7O11/c1-37(2,3)55-34(50)43-20-12-21-45(36(52)57-39(7,8)9)26-25-44(35(51)56-38(4,5)6)19-11-18-42(23-24-43)30(47)13-10-14-32(48)53-27-28-15-16-31(54-28)46-22-17-29(40)41-33(46)49/h17,22,28,31H,10-16,18-21,23-27H2,1-9H3,(H2,40,41,49)/t28-,31+/m0/s1
InChIKey
BTIIGFHHLTXPBP-QCENPCRXSA-N
Compound name
tritert-butyl 11-[5-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-oxopentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

807.4742 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.48148 280.4
[M+Na]+ 830.46342 282.9
[M-H]- 806.46692 272.1
[M+NH4]+ 825.50802 277.6
[M+K]+ 846.43736 260.4
[M+H-H2O]+ 790.47146 251.8
[M+HCOO]- 852.47240 278.5
[M+CH3COO]- 866.48805 287.5
[M+Na-2H]- 828.44887 281.3
[M]+ 807.47365 287.5
[M]- 807.47475 287.5
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.