CID 469231

5',4n-bis[[4,8,11-tris(tert-butyloxycarbonyl)-1,4,8,11-tetraazacyclotetradec-1-yl]-1-pentanoyl]-2',3'-dideoxycytidine

Structural Information

Molecular Formula
C69H121N11O17
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)COC(=O)CCCCN4CCCN(CCN(CCCN(CC4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C69H121N11O17/c1-64(2,3)92-58(84)74-38-25-40-78(62(88)96-68(13,14)15)49-47-76(60(86)94-66(7,8)9)36-23-34-72(43-45-74)32-21-19-27-54(81)70-53-31-42-80(57(83)71-53)55-30-29-52(91-55)51-90-56(82)28-20-22-33-73-35-24-37-77(61(87)95-67(10,11)12)48-50-79(63(89)97-69(16,17)18)41-26-39-75(46-44-73)59(85)93-65(4,5)6/h31,42,52,55H,19-30,32-41,43-51H2,1-18H3,(H,70,71,81,83)/t52-,55+/m0/s1
InChIKey
ZWUISJLFBZDOBQ-PVYKCIOASA-N
Compound name
tritert-butyl 11-[5-oxo-5-[[2-oxo-1-[(2R,5S)-5-[5-[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoyloxymethyl]oxolan-2-yl]pyrimidin-4-yl]amino]pentyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1375.8942 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1376.9015 349.5
[M+Na]+ 1398.8834 351.6
[M-H]- 1374.8869 341.0
[M+NH4]+ 1393.9280 344.6
[M+K]+ 1414.8574 316.5
[M+H-H2O]+ 1358.8915 313.0
[M+HCOO]- 1420.8924 343.9
[M+CH3COO]- 1434.9081 344.9
[M+Na-2H]- 1396.8689 347.3
[M]+ 1375.8937 353.1
[M]- 1375.8947 353.1
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.