CID 482188

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

Structural Information

Molecular Formula
C37H61BN6O11
SMILES
B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)C(C)(C)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/C37H61BN6O11/c1-18(2)28(41-31(50)22(12-13-26(45)46)40-30(49)21(39)17-27(47)48)33(52)42-29(19(3)4)34(53)44-14-10-11-23(44)32(51)43-36(7,8)38-54-25-16-20-15-24(35(20,5)6)37(25,9)55-38/h18-25,28-29H,10-17,39H2,1-9H3,(H,40,49)(H,41,50)(H,42,52)(H,43,51)(H,45,46)(H,47,48)/t20?,21-,22-,23-,24?,25+,28-,29-,37-/m0/s1
InChIKey
NYTGEAFDXSDEBB-RFSJZNLKSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-ylcarbamoyl]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

776.44916 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.45644 257.2
[M+Na]+ 799.43838 253.4
[M-H]- 775.44188 260.0
[M+NH4]+ 794.48298 258.9
[M+K]+ 815.41232 256.8
[M+H-H2O]+ 759.44642 242.8
[M+HCOO]- 821.44736 259.8
[M+CH3COO]- 835.46301 262.8
[M+Na-2H]- 797.42383 284.1
[M]+ 776.44861 284.8
[M]- 776.44971 284.8
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.