CID 451793

137328-42-8

Structural Information

Molecular Formula
C39H70N8O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1CC([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C39H70N8O11/c1-11-23(8)33(38(56)45-32(22(6)7)39(57)58-10)46-37(55)29-13-12-14-47(29)18-30(50)25(15-20(2)3)42-35(53)27(17-31(40)51)44-34(52)26(16-21(4)5)43-36(54)28(19-48)41-24(9)49/h20-23,25-30,32-33,48,50H,11-19H2,1-10H3,(H2,40,51)(H,41,49)(H,42,53)(H,43,54)(H,44,52)(H,45,56)(H,46,55)/t23-,25-,26-,27-,28-,29-,30?,32-,33-/m0/s1
InChIKey
WKFRLTWYIUVQOD-OVMCXGMOSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-5-methylhexyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.5164 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.52368 284.0
[M+Na]+ 849.50562 278.5
[M-H]- 825.50912 290.0
[M+NH4]+ 844.55022 285.6
[M+K]+ 865.47956 276.3
[M+H-H2O]+ 809.51366 261.3
[M+HCOO]- 871.51460 285.6
[M+CH3COO]- 885.53025 318.6
[M+Na-2H]- 847.49107 320.2
[M]+ 826.51585 321.5
[M]- 826.51695 321.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.