CID 500530

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

Structural Information

Molecular Formula
C41H61BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](C4=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/C41H61BN6O11/c1-21(2)32(45-36(54)26(15-16-30(49)50)44-35(53)25(43)20-31(51)52)38(56)46-33(22(3)4)39(57)48-17-11-14-27(48)37(55)47-34(23-12-9-8-10-13-23)42-58-29-19-24-18-28(40(24,5)6)41(29,7)59-42/h8-10,12-13,21-22,24-29,32-34H,11,14-20,43H2,1-7H3,(H,44,53)(H,45,54)(H,46,56)(H,47,55)(H,49,50)(H,51,52)/t24-,25-,26-,27-,28+,29+,32-,33-,34-,41-/m0/s1
InChIKey
QHOUVKREXGQEMQ-QNFNVSRISA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(R)-phenyl-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]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

824.44916 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.45644 270.5
[M+Na]+ 847.43838 267.2
[M-H]- 823.44188 274.5
[M+NH4]+ 842.48298 272.8
[M+K]+ 863.41232 270.6
[M+H-H2O]+ 807.44642 254.7
[M+HCOO]- 869.44736 273.3
[M+CH3COO]- 883.46301 276.0
[M+Na-2H]- 845.42383 297.9
[M]+ 824.44861 303.6
[M]- 824.44971 303.6
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.