CID 500554

(4s)-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-2-methyl-1-[[(1s)-2-methyl-1-[(2s)-2-[[(1r)-3-(4-phenoxyphenyl)-1-(trimethyl[?]yl)propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C49H69BN6O12
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC4=CC=C(C=C4)OC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C49H69BN6O12/c1-27(2)41(54-44(62)34(20-22-39(57)58)52-43(61)33(51)26-40(59)60)46(64)55-42(28(3)4)47(65)56-23-11-14-35(56)45(63)53-38(50-67-37-25-30-24-36(48(30,5)6)49(37,7)68-50)21-17-29-15-18-32(19-16-29)66-31-12-9-8-10-13-31/h8-10,12-13,15-16,18-19,27-28,30,33-38,41-42H,11,14,17,20-26,51H2,1-7H3,(H,52,61)(H,53,63)(H,54,62)(H,55,64)(H,57,58)(H,59,60)/t30-,33-,34-,35-,36+,37+,38-,41-,42-,49-/m0/s1
InChIKey
DXPGMMXRSXDODO-WARQHPNMSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-3-(4-phenoxyphenyl)-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.50665 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.51393 292.3
[M+Na]+ 967.49587 290.2
[M-H]- 943.49937 297.6
[M+NH4]+ 962.54047 295.1
[M+K]+ 983.46981 291.9
[M+H-H2O]+ 927.50391 275.1
[M+HCOO]- 989.50485 295.2
[M+CH3COO]- 1003.5205 297.3
[M+Na-2H]- 965.48132 320.2
[M]+ 944.50610 328.2
[M]- 944.50720 328.2
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.