CID 494231

Nsc312905

Structural Information

Molecular Formula
C38H43N3O2P2S
SMILES
C1C2C(C(S1)CCCCC(=O)N(CCP(C3=CC=CC=C3)C4=CC=CC=C4)CCP(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)N2
InChI
InChI=1S/C38H43N3O2P2S/c42-36(24-14-13-23-35-37-34(29-46-35)39-38(43)40-37)41(25-27-44(30-15-5-1-6-16-30)31-17-7-2-8-18-31)26-28-45(32-19-9-3-10-20-32)33-21-11-4-12-22-33/h1-12,15-22,34-35,37H,13-14,23-29H2,(H2,39,40,43)
InChIKey
YQGVXWZSNIQEOR-UHFFFAOYSA-N
Compound name
N,N-bis(2-diphenylphosphanylethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

667.2551 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.26238 245.6
[M+Na]+ 690.24432 239.6
[M-H]- 666.24782 252.5
[M+NH4]+ 685.28892 244.9
[M+K]+ 706.21826 233.8
[M+H-H2O]+ 650.25236 229.0
[M+HCOO]- 712.25330 261.3
[M+CH3COO]- 726.26895 269.0
[M+Na-2H]- 688.22977 229.7
[M]+ 667.25455 240.7
[M]- 667.25565 240.7
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.