CID 500214

Nsc670232

Structural Information

Molecular Formula
C35H44N4O8
SMILES
CC1(CN(C2N1C(=O)C2(C)OCCCOC3(C4N(CC(N4C3=O)(C)C)C(=O)OCC5=CC=CC=C5)C)C(=O)OCC6=CC=CC=C6)C
InChI
InChI=1S/C35H44N4O8/c1-32(2)22-36(30(42)44-20-24-14-9-7-10-15-24)26-34(5,28(40)38(26)32)46-18-13-19-47-35(6)27-37(23-33(3,4)39(27)29(35)41)31(43)45-21-25-16-11-8-12-17-25/h7-12,14-17,26-27H,13,18-23H2,1-6H3
InChIKey
SQWVGUGVYZDKBN-UHFFFAOYSA-N
Compound name
benzyl 2,2,6-trimethyl-7-oxo-6-[3-[(2,2,6-trimethyl-7-oxo-4-phenylmethoxycarbonyl-1,4-diazabicyclo[3.2.0]heptan-6-yl)oxy]propoxy]-1,4-diazabicyclo[3.2.0]heptane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3159 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.32318 249.6
[M+Na]+ 671.30512 250.4
[M-H]- 647.30862 256.8
[M+NH4]+ 666.34972 245.2
[M+K]+ 687.27906 253.4
[M+H-H2O]+ 631.31316 233.8
[M+HCOO]- 693.31410 254.5
[M+CH3COO]- 707.32975 268.3
[M+Na-2H]- 669.29057 242.5
[M]+ 648.31535 272.8
[M]- 648.31645 272.8
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.