CID 362759

Nsc627019

Structural Information

Molecular Formula
C42H63N7O9
SMILES
CC12CC(CC(C1)(C)C(=O)NCCN(CCNC(=O)C3(CC4(CC(C3)(C(=O)NC4=O)C)C)C)CCNC(=O)C5(CC6(CC(C5)(C(=O)NC6=O)C)C)C)(C(=O)NC2=O)C
InChI
InChI=1S/C42H63N7O9/c1-34(16-37(4)22-38(5,17-34)29(54)46-28(37)53)25(50)43-10-13-49(14-11-44-26(51)35(2)18-39(6)23-40(7,19-35)31(56)47-30(39)55)15-12-45-27(52)36(3)20-41(8)24-42(9,21-36)33(58)48-32(41)57/h10-24H2,1-9H3,(H,43,50)(H,44,51)(H,45,52)(H,46,53,54)(H,47,55,56)(H,48,57,58)
InChIKey
SZSFVGUMWJLNIQ-UHFFFAOYSA-N
Compound name
N-[2-[bis[2-[(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]ethyl]amino]ethyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

809.46875 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.47603 273.8
[M+Na]+ 832.45797 274.2
[M-H]- 808.46147 267.6
[M+NH4]+ 827.50257 272.2
[M+K]+ 848.43191 257.2
[M+H-H2O]+ 792.46601 257.7
[M+HCOO]- 854.46695 273.4
[M+CH3COO]- 868.48260 276.4
[M+Na-2H]- 830.44342 292.7
[M]+ 809.46820 283.1
[M]- 809.46930 283.1
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

patents stripe