CID 469229

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

Structural Information

Molecular Formula
C39H67N7O10
SMILES
CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCCC(=O)OC[C@@H]2CC[C@@H](O2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C39H67N7O10/c1-37(2,3)54-34(49)43-21-13-22-45(36(51)56-39(7,8)9)27-26-44(35(50)55-38(4,5)6)20-12-19-42(24-25-43)18-11-10-14-32(47)52-28-29-15-16-31(53-29)46-23-17-30(40)41-33(46)48/h17,23,29,31H,10-16,18-22,24-28H2,1-9H3,(H2,40,41,48)/t29-,31+/m0/s1
InChIKey
OTPKHYQFBHZBSM-IGYGKHONSA-N
Compound name
tritert-butyl 11-[5-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-oxopentyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.49493 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.50221 282.3
[M+Na]+ 816.48415 285.4
[M-H]- 792.48765 273.2
[M+NH4]+ 811.52875 279.4
[M+K]+ 832.45809 263.0
[M+H-H2O]+ 776.49219 253.9
[M+HCOO]- 838.49313 280.3
[M+CH3COO]- 852.50878 285.7
[M+Na-2H]- 814.46960 282.4
[M]+ 793.49438 288.2
[M]- 793.49548 288.2
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.