CID 500523

(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)propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C37H61BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CC)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/c1-9-26(38-54-25-16-20-15-24(36(20,6)7)37(25,8)55-38)41-33(51)23-11-10-14-44(23)35(53)30(19(4)5)43-34(52)29(18(2)3)42-32(50)22(12-13-27(45)46)40-31(49)21(39)17-28(47)48/h18-26,29-30H,9-17,39H2,1-8H3,(H,40,49)(H,41,51)(H,42,50)(H,43,52)(H,45,46)(H,47,48)/t20-,21-,22-,23-,24+,25+,26-,29-,30-,37-/m0/s1
InChIKey
WPOOMCSSVQWZRO-XSTPHEIUSA-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]propyl]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

776.44916 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.45644 260.4
[M+Na]+ 799.43838 255.8
[M-H]- 775.44188 263.3
[M+NH4]+ 794.48298 262.0
[M+K]+ 815.41232 260.0
[M+H-H2O]+ 759.44642 246.0
[M+HCOO]- 821.44736 262.8
[M+CH3COO]- 835.46301 265.8
[M+Na-2H]- 797.42383 287.7
[M]+ 776.44861 289.5
[M]- 776.44971 289.5
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.