CID 453682

Chembl3350199

Structural Information

Molecular Formula
C44H64N6O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C44H64N6O9/c1-6-28(4)39(42(55)48-38(27(2)3)43(56)58-5)49-41(54)35-22-31-19-13-14-20-32(31)24-50(35)25-36(51)33(21-29-15-9-7-10-16-29)46-40(53)34(23-37(45)52)47-44(57)59-26-30-17-11-8-12-18-30/h7-12,15-18,27-28,31-36,38-39,51H,6,13-14,19-26H2,1-5H3,(H2,45,52)(H,46,53)(H,47,57)(H,48,55)(H,49,54)/t28-,31-,32+,33-,34-,35-,36+,38-,39-/m0/s1
InChIKey
VZTWVLFUCLYKNM-KPUPSICRSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

820.47345 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.48073 280.4
[M+Na]+ 843.46267 280.1
[M-H]- 819.46617 283.1
[M+NH4]+ 838.50727 282.7
[M+K]+ 859.43661 272.7
[M+H-H2O]+ 803.47071 256.6
[M+HCOO]- 865.47165 283.1
[M+CH3COO]- 879.48730 314.3
[M+Na-2H]- 841.44812 313.5
[M]+ 820.47290 319.4
[M]- 820.47400 319.4
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

No patent data available for this compound.