CID 3001471

Schembl6447523

Structural Information

Molecular Formula
C44H56N6O6
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)CCC3=CN=CC=C3)O)O)NC(=O)CCC4=CN=CC=C4
InChI
InChI=1S/C44H56N6O6/c1-29(2)39(49-37(51)21-19-33-17-11-23-45-27-33)43(55)47-35(25-31-13-7-5-8-14-31)41(53)42(54)36(26-32-15-9-6-10-16-32)48-44(56)40(30(3)4)50-38(52)22-20-34-18-12-24-46-28-34/h5-18,23-24,27-30,35-36,39-42,53-54H,19-22,25-26H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/t35-,36-,39-,40-,41+,42+/m0/s1
InChIKey
SMFGUWLVDOUAEO-ZZDDQDSOSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-3-ylpropanoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

764.42615 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.43343 270.1
[M+Na]+ 787.41537 257.3
[M-H]- 763.41887 273.2
[M+NH4]+ 782.45997 257.4
[M+K]+ 803.38931 258.3
[M+H-H2O]+ 747.42341 256.9
[M+HCOO]- 809.42435 275.7
[M+CH3COO]- 823.44000 297.5
[M+Na-2H]- 785.40082 294.9
[M]+ 764.42560 267.0
[M]- 764.42670 267.0
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.