CID 473316

173094-25-2

Structural Information

Molecular Formula
C44H42N8O6
SMILES
CC1=CN=C(C=N1)C(=O)NC2=CC=CC=C2C(=O)N[C@@H](CC3=CC=CC=C3)[C@H]([C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=CC=CC=C5NC(=O)C6=NC=C(N=C6)C)O)O
InChI
InChI=1S/C44H42N8O6/c1-27-23-47-37(25-45-27)43(57)49-33-19-11-9-17-31(33)41(55)51-35(21-29-13-5-3-6-14-29)39(53)40(54)36(22-30-15-7-4-8-16-30)52-42(56)32-18-10-12-20-34(32)50-44(58)38-26-46-28(2)24-48-38/h3-20,23-26,35-36,39-40,53-54H,21-22H2,1-2H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t35-,36-,39-,40+/m0/s1
InChIKey
BZVAZLQLOKJYHQ-DXPXTPKUSA-N
Compound name
N-[2-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[2-[(5-methylpyrazine-2-carbonyl)amino]benzoyl]amino]-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-5-methylpyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.32275 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.33003 253.9
[M+Na]+ 801.31197 261.5
[M-H]- 777.31547 253.9
[M+NH4]+ 796.35657 257.7
[M+K]+ 817.28591 246.9
[M+H-H2O]+ 761.32001 229.1
[M+HCOO]- 823.32095 258.7
[M+CH3COO]- 837.33660 261.8
[M+Na-2H]- 799.29742 275.9
[M]+ 778.32220 299.2
[M]- 778.32330 299.2
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.