CID 3011029

Schembl6452567

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

708.3635 Da
Monoisotopic Mass

4.3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.