CID 467061

140196-60-7

Structural Information

Molecular Formula
C44H56N6O6
SMILES
CC[C@H](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@@H](C)CC)NC(=O)CC3=CC=CC=N3)O)O)NC(=O)CC4=CC=CC=N4
InChI
InChI=1S/C44H56N6O6/c1-5-29(3)39(49-37(51)27-33-21-13-15-23-45-33)43(55)47-35(25-31-17-9-7-10-18-31)41(53)42(54)36(26-32-19-11-8-12-20-32)48-44(56)40(30(4)6-2)50-38(52)28-34-22-14-16-24-46-34/h7-24,29-30,35-36,39-42,53-54H,5-6,25-28H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/t29-,30-,35-,36-,39-,40-,41+,42+/m0/s1
InChIKey
HEOWWBCUIPWUDM-ATPZOFGISA-N
Compound name
(2S,3S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

764.42615 Da
Monoisotopic Mass

4.9
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