CID 500531

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

Structural Information

Molecular Formula
C42H63BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=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/C42H63BN6O11/c1-22(2)34(47-37(55)27(15-16-32(50)51)45-36(54)26(44)21-33(52)53)39(57)48-35(23(3)4)40(58)49-17-11-14-28(49)38(56)46-31(18-24-12-9-8-10-13-24)43-59-30-20-25-19-29(41(25,5)6)42(30,7)60-43/h8-10,12-13,22-23,25-31,34-35H,11,14-21,44H2,1-7H3,(H,45,54)(H,46,56)(H,47,55)(H,48,57)(H,50,51)(H,52,53)/t25-,26-,27-,28-,29+,30+,31-,34-,35-,42-/m0/s1
InChIKey
LLEUUNMVDOWADP-GPDSAWQZSA-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)-2-phenyl-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]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

838.4648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.47208 273.1
[M+Na]+ 861.45402 269.8
[M-H]- 837.45752 277.1
[M+NH4]+ 856.49862 275.3
[M+K]+ 877.42796 273.0
[M+H-H2O]+ 821.46206 257.1
[M+HCOO]- 883.46300 275.8
[M+CH3COO]- 897.47865 278.4
[M+Na-2H]- 859.43947 300.5
[M]+ 838.46425 306.2
[M]- 838.46535 306.2
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.