CID 10723683

(2r,3r,4s)-3-hydroxy-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-4-{[(2s)-2-{[(2r)-2-hydroxy-3-phenylpropanoyl]amino}-3,3-dimethylbutanoyl]amino}-2-[(4-methoxybenzyl)amino]-5-phenylpentanamide

Structural Information

Molecular Formula
C43H52N4O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)[C@@H](CC5=CC=CC=C5)O
InChI
InChI=1S/C43H52N4O7/c1-43(2,3)39(47-40(51)35(49)24-28-15-9-6-10-16-28)42(53)45-33(23-27-13-7-5-8-14-27)38(50)37(44-26-29-19-21-31(54-4)22-20-29)41(52)46-36-32-18-12-11-17-30(32)25-34(36)48/h5-22,33-39,44,48-50H,23-26H2,1-4H3,(H,45,53)(H,46,52)(H,47,51)/t33-,34+,35+,36-,37+,38+,39+/m0/s1
InChIKey
YMXUTVFFISQPQW-LZDZUTQFSA-N
Compound name
(2S)-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.3836 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.39088 263.3
[M+Na]+ 759.37282 253.3
[M-H]- 735.37632 269.4
[M+NH4]+ 754.41742 257.0
[M+K]+ 775.34676 254.7
[M+H-H2O]+ 719.38086 253.0
[M+HCOO]- 781.38180 270.8
[M+CH3COO]- 795.39745 291.3
[M+Na-2H]- 757.35827 290.4
[M]+ 736.38305 303.6
[M]- 736.38415 303.6
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.