CID 500536

(4s)-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-2-methyl-1-[[(1s)-2-methyl-1-[(2s)-2-[[(1r)-3-(m-tolyl)-1-(trimethyl[?]yl)propyl]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](CCC4=CC=CC(=C4)C)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/c1-23(2)36(49-39(57)29(15-17-34(52)53)47-38(56)28(46)22-35(54)55)41(59)50-37(24(3)4)42(60)51-18-10-13-30(51)40(58)48-33(16-14-26-12-9-11-25(5)19-26)45-61-32-21-27-20-31(43(27,6)7)44(32,8)62-45/h9,11-12,19,23-24,27-33,36-37H,10,13-18,20-22,46H2,1-8H3,(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
MKPARQUSNGRQFS-RUCUBMSCSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-3-(3-methylphenyl)-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]-1-oxobutan-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 279.4
[M+Na]+ 889.48532 276.4
[M-H]- 865.48882 283.7
[M+NH4]+ 884.52992 281.8
[M+K]+ 905.45926 279.0
[M+H-H2O]+ 849.49336 263.7
[M+HCOO]- 911.49430 282.2
[M+CH3COO]- 925.50995 284.7
[M+Na-2H]- 887.47077 307.4
[M]+ 866.49555 312.8
[M]- 866.49665 312.8
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.