CID 377202

Nsc658433

Structural Information

Molecular Formula
C61H76N10O17P4
SMILES
CCOP(=O)(C1=CC=CC2=C1C=C(C=C2P(=O)(OCC)OCC)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CC8=C(C=CC=C8P(=O)(OCC)OCC)C(=C7)P(=O)(OCC)OCC)C)C)OCC
InChI
InChI=1S/C61H76N10O17P4/c1-13-81-89(77,82-14-2)53-25-21-23-45-47(53)27-39(33-55(45)91(79,85-17-5)86-18-6)62-57(72)49-29-41(35-68(49)9)64-59(74)51-31-43(37-70(51)11)66-61(76)67-44-32-52(71(12)38-44)60(75)65-42-30-50(69(10)36-42)58(73)63-40-28-48-46(56(34-40)92(80,87-19-7)88-20-8)24-22-26-54(48)90(78,83-15-3)84-16-4/h21-38H,13-20H2,1-12H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H2,66,67,76)
InChIKey
LNQUSPQHVLNKLC-UHFFFAOYSA-N
Compound name
N-[4,8-bis(diethoxyphosphoryl)naphthalen-2-yl]-4-[[4-[[5-[[5-[[4,8-bis(diethoxyphosphoryl)naphthalen-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1344.4341 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1345.4414 335.7
[M+Na]+ 1367.4233 349.6
[M-H]- 1343.4268 345.2
[M+NH4]+ 1362.4679 342.1
[M+K]+ 1383.3973 339.2
[M+H-H2O]+ 1327.4314 316.0
[M+HCOO]- 1389.4323 341.2
[M+CH3COO]- 1403.4480 342.0
[M+Na-2H]- 1365.4088 345.5
[M]+ 1344.4336 360.0
[M]- 1344.4346 360.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.