CID 500528

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

Structural Information

Molecular Formula
C40H67BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC(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/C40H67BN6O11/c1-20(2)12-14-29(41-57-28-18-23-17-27(39(23,7)8)40(28,9)58-41)44-36(54)26-11-10-16-47(26)38(56)33(22(5)6)46-37(55)32(21(3)4)45-35(53)25(13-15-30(48)49)43-34(52)24(42)19-31(50)51/h20-29,32-33H,10-19,42H2,1-9H3,(H,43,52)(H,44,54)(H,45,53)(H,46,55)(H,48,49)(H,50,51)/t23-,24-,25-,26-,27+,28+,29-,32-,33-,40-/m0/s1
InChIKey
OTLBNHZTXGDECC-PMKLTJRCSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-4-methyl-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]-1-oxobutan-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

818.4961 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.50338 268.9
[M+Na]+ 841.48532 264.3
[M-H]- 817.48882 272.7
[M+NH4]+ 836.52992 270.7
[M+K]+ 857.45926 267.7
[M+H-H2O]+ 801.49336 254.1
[M+HCOO]- 863.49430 271.3
[M+CH3COO]- 877.50995 274.0
[M+Na-2H]- 839.47077 297.2
[M]+ 818.49555 299.7
[M]- 818.49665 299.7
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.