CID 500524

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

Structural Information

Molecular Formula
C39H65BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCCC)NC(=O)[C@@H]4CCCN4C(=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/C39H65BN6O11/c1-9-10-13-28(40-56-27-18-22-17-26(38(22,6)7)39(27,8)57-40)43-35(53)25-12-11-16-46(25)37(55)32(21(4)5)45-36(54)31(20(2)3)44-34(52)24(14-15-29(47)48)42-33(51)23(41)19-30(49)50/h20-28,31-32H,9-19,41H2,1-8H3,(H,42,51)(H,43,53)(H,44,52)(H,45,54)(H,47,48)(H,49,50)/t22-,23-,24-,25-,26+,27+,28-,31-,32-,39-/m0/s1
InChIKey
RRAKHAIESIPIKE-UHOVLKCXSA-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)-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]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

804.4804 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.48768 265.5
[M+Na]+ 827.46962 261.0
[M-H]- 803.47312 268.5
[M+NH4]+ 822.51422 267.1
[M+K]+ 843.44356 264.8
[M+H-H2O]+ 787.47766 251.0
[M+HCOO]- 849.47860 267.8
[M+CH3COO]- 863.49425 270.6
[M+Na-2H]- 825.45507 293.0
[M]+ 804.47985 294.6
[M]- 804.48095 294.6
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.