CID 471935

Chembl567444

Structural Information

Molecular Formula
C46H60N6O6
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)[C@H](CC3=CC=CC=C3)N)O)O)NC(=O)[C@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C46H60N6O6/c1-29(2)39(51-43(55)35(47)25-31-17-9-5-10-18-31)45(57)49-37(27-33-21-13-7-14-22-33)41(53)42(54)38(28-34-23-15-8-16-24-34)50-46(58)40(30(3)4)52-44(56)36(48)26-32-19-11-6-12-20-32/h5-24,29-30,35-42,53-54H,25-28,47-48H2,1-4H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t35-,36-,37-,38-,39-,40-,41+,42+/m0/s1
InChIKey
SBEBTTHFBAGBPE-LXOACTCTSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

792.45746 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.46474 279.4
[M+Na]+ 815.44668 283.7
[M-H]- 791.45018 286.9
[M+NH4]+ 810.49128 285.0
[M+K]+ 831.42062 276.4
[M+H-H2O]+ 775.45472 254.7
[M+HCOO]- 837.45566 285.2
[M+CH3COO]- 851.47131 309.0
[M+Na-2H]- 813.43213 317.5
[M]+ 792.45691 333.9
[M]- 792.45801 333.9
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