CID 373258

Nsc649352

Structural Information

Molecular Formula
C46H64N5O6PS
SMILES
CC(C)N(C(C)C)P(OCCCCCCNC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OCCC#N
InChI
InChI=1S/C46H64N5O6PS/c1-34(2)51(35(3)4)58(57-32-16-29-47)56-31-15-8-7-14-30-48-43(52)20-13-12-19-42-44-41(33-59-42)50(45(53)49-44)46(36-17-10-9-11-18-36,37-21-25-39(54-5)26-22-37)38-23-27-40(55-6)28-24-38/h9-11,17-18,21-28,34-35,41-42,44H,7-8,12-16,19-20,30-33H2,1-6H3,(H,48,52)(H,49,53)
InChIKey
RBXYKQBFPLXSJS-UHFFFAOYSA-N
Compound name
5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

845.4315 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.43878 289.1
[M+Na]+ 868.42072 283.4
[M-H]- 844.42422 292.2
[M+NH4]+ 863.46532 282.0
[M+K]+ 884.39466 279.2
[M+H-H2O]+ 828.42876 269.9
[M+HCOO]- 890.42970 293.8
[M+CH3COO]- 904.44535 307.2
[M+Na-2H]- 866.40617 276.2
[M]+ 845.43095 289.9
[M]- 845.43205 289.9
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.