CID 469230

Tritert-butyl 11-[5-[[1-[(2r,5s)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]amino]-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)NC2=NC(=O)N(C=C2)[C@H]3CC[C@H](O3)CO
InChI
InChI=1S/C39H67N7O10/c1-37(2,3)54-34(50)43-21-13-22-45(36(52)56-39(7,8)9)27-26-44(35(51)55-38(4,5)6)20-12-19-42(24-25-43)18-11-10-14-31(48)40-30-17-23-46(33(49)41-30)32-16-15-29(28-47)53-32/h17,23,29,32,47H,10-16,18-22,24-28H2,1-9H3,(H,40,41,48,49)/t29-,32+/m0/s1
InChIKey
ZADUSVAPKMGEFT-BHDXBOSCSA-N
Compound name
tritert-butyl 11-[5-[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-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

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.50221 281.7
[M+Na]+ 816.48415 284.6
[M-H]- 792.48765 272.4
[M+NH4]+ 811.52875 278.7
[M+K]+ 832.45809 262.5
[M+H-H2O]+ 776.49219 253.2
[M+HCOO]- 838.49313 279.6
[M+CH3COO]- 852.50878 284.4
[M+Na-2H]- 814.46960 281.8
[M]+ 793.49438 287.3
[M]- 793.49548 287.3
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.