CID 469218

Tritert-butyl 11-[5-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]-5-oxo-pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Structural Information

Molecular Formula
C40H65N9O12
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCC(=O)N3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C40H65N9O12/c1-27-25-49(34(53)42-33(27)52)31-24-28(43-44-41)29(58-31)26-57-32(51)15-11-14-30(50)45-16-12-17-47(36(55)60-39(5,6)7)22-23-48(37(56)61-40(8,9)10)19-13-18-46(21-20-45)35(54)59-38(2,3)4/h25,28-29,31H,11-24,26H2,1-10H3,(H,42,52,53)/t28-,29+,31+/m0/s1
InChIKey
FZSCJHMFWIZNSP-ILJQZKEFSA-N
Compound name
tritert-butyl 11-[5-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-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

2
References

0
Patents

863.4753 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.48258 284.1
[M+Na]+ 886.46452 286.4
[M-H]- 862.46802 278.3
[M+NH4]+ 881.50912 283.0
[M+K]+ 902.43846 265.7
[M+H-H2O]+ 846.47256 258.2
[M+HCOO]- 908.47350 283.7
[M+CH3COO]- 922.48915 293.9
[M+Na-2H]- 884.44997 297.3
[M]+ 863.47475 305.7
[M]- 863.47585 305.7
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.