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

literature stripe

Patent stripe

patents stripe