CID 482187

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

Structural Information

Molecular Formula
C37H59BN6O11
SMILES
B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)C4(CC4)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/C37H59BN6O11/c1-18(2)28(41-31(50)22(10-11-26(45)46)40-30(49)21(39)17-27(47)48)33(52)42-29(19(3)4)34(53)44-14-8-9-23(44)32(51)43-37(12-13-37)38-54-25-16-20-15-24(35(20,5)6)36(25,7)55-38/h18-25,28-29H,8-17,39H2,1-7H3,(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-,36-/m0/s1
InChIKey
BFVJMOPHHIKWQR-FURDYPHESA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]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

774.4335 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.44078 248.2
[M+Na]+ 797.42272 246.9
[M-H]- 773.42622 251.3
[M+NH4]+ 792.46732 250.4
[M+K]+ 813.39666 248.6
[M+H-H2O]+ 757.43076 231.8
[M+HCOO]- 819.43170 251.5
[M+CH3COO]- 833.44735 254.7
[M+Na-2H]- 795.40817 275.4
[M]+ 774.43295 274.6
[M]- 774.43405 274.6
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.