CID 461255

Schembl29648527

Structural Information

Molecular Formula
C40H48N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)C3=CC=CC=N3)O)O)NC(=O)C4=CC=CC=N4
InChI
InChI=1S/C40H48N6O6/c1-25(2)33(45-37(49)29-19-11-13-21-41-29)39(51)43-31(23-27-15-7-5-8-16-27)35(47)36(48)32(24-28-17-9-6-10-18-28)44-40(52)34(26(3)4)46-38(50)30-20-12-14-22-42-30/h5-22,25-26,31-36,47-48H,23-24H2,1-4H3,(H,43,51)(H,44,52)(H,45,49)(H,46,50)/t31-,32-,33-,34-,35-,36+/m0/s1
InChIKey
SJPLIKXOXFEZIX-JVYXSLHOSA-N
Compound name
N-[(2S)-1-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

708.3635 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.37078 255.6
[M+Na]+ 731.35272 244.6
[M-H]- 707.35622 259.6
[M+NH4]+ 726.39732 245.2
[M+K]+ 747.32666 246.0
[M+H-H2O]+ 691.36076 243.0
[M+HCOO]- 753.36170 262.5
[M+CH3COO]- 767.37735 287.5
[M+Na-2H]- 729.33817 248.8
[M]+ 708.36295 251.4
[M]- 708.36405 251.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe