CID 500533

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

Structural Information

Molecular Formula
C44H67BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCCC4=CC=CC=C4)NC(=O)[C@@H]5CCCN5C(=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/C44H67BN6O11/c1-24(2)36(49-39(57)29(18-19-34(52)53)47-38(56)28(46)23-35(54)55)41(59)50-37(25(3)4)42(60)51-20-12-16-30(51)40(58)48-33(17-11-15-26-13-9-8-10-14-26)45-61-32-22-27-21-31(43(27,5)6)44(32,7)62-45/h8-10,13-14,24-25,27-33,36-37H,11-12,15-23,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t27-,28-,29-,30-,31+,32+,33-,36-,37-,44-/m0/s1
InChIKey
NGEKXINEQSWDRC-RUCUBMSCSA-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)-4-phenyl-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]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

866.4961 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.50338 278.1
[M+Na]+ 889.48532 274.8
[M-H]- 865.48882 282.1
[M+NH4]+ 884.52992 280.3
[M+K]+ 905.45926 277.8
[M+H-H2O]+ 849.49336 262.0
[M+HCOO]- 911.49430 280.7
[M+CH3COO]- 925.50995 283.2
[M+Na-2H]- 887.47077 305.7
[M]+ 866.49555 311.2
[M]- 866.49665 311.2
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.