CID 500529

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

Structural Information

Molecular Formula
C41H69BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCCC(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/C41H69BN6O11/c1-21(2)12-10-14-30(42-58-29-19-24-18-28(40(24,7)8)41(29,9)59-42)45-37(55)27-13-11-17-48(27)39(57)34(23(5)6)47-38(56)33(22(3)4)46-36(54)26(15-16-31(49)50)44-35(53)25(43)20-32(51)52/h21-30,33-34H,10-20,43H2,1-9H3,(H,44,53)(H,45,55)(H,46,54)(H,47,56)(H,49,50)(H,51,52)/t24-,25-,26-,27-,28+,29+,30-,33-,34-,41-/m0/s1
InChIKey
JZVSRWWEEWIYSH-JIHMJANDSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-5-methyl-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]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

832.5117 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.51898 271.5
[M+Na]+ 855.50092 266.8
[M-H]- 831.50442 275.2
[M+NH4]+ 850.54552 273.2
[M+K]+ 871.47486 270.1
[M+H-H2O]+ 815.50896 256.6
[M+HCOO]- 877.50990 273.7
[M+CH3COO]- 891.52555 276.4
[M+Na-2H]- 853.48637 299.8
[M]+ 832.51115 302.2
[M]- 832.51225 302.2
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.