CID 471521

Chembl3780892

Structural Information

Molecular Formula
C68H113N13O15
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCN3CCCN(CCN(CCCN(CC3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC4=CC=C(C=C4)CN5CCCN(CCN(CCCN(CC5)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C68H113N13O15/c1-50-46-81(58(84)70-57(50)83)55-45-53(71-72-69)54(91-55)49-90-56(82)23-17-18-28-73-29-19-30-74(38-41-77(60(86)93-65(5,6)7)34-21-33-76(40-37-73)59(85)92-64(2,3)4)47-51-24-26-52(27-25-51)48-75-31-20-32-79(62(88)95-67(11,12)13)43-44-80(63(89)96-68(14,15)16)36-22-35-78(42-39-75)61(87)94-66(8,9)10/h24-27,46,53-55H,17-23,28-45,47-49H2,1-16H3,(H,70,83,84)/t53-,54+,55+/m0/s1
InChIKey
IBFUSWPRJRIJDE-SQTUBTBJSA-N
Compound name
tritert-butyl 11-[[4-[[11-[5-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-oxopentyl]-4,8-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1351.8479 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1352.8552 344.3
[M+Na]+ 1374.8371 348.7
[M-H]- 1350.8406 337.0
[M+NH4]+ 1369.8817 341.8
[M+K]+ 1390.8111 315.8
[M+H-H2O]+ 1334.8452 309.9
[M+HCOO]- 1396.8461 341.0
[M+CH3COO]- 1410.8618 342.0
[M+Na-2H]- 1372.8226 352.7
[M]+ 1351.8474 364.1
[M]- 1351.8484 364.1
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.