CID 44250459

(3s,4s)-3-hydroxy-4-[[(2s)-2-[[(3s,4s)-3-hydroxy-6-methyl-4-[[(2s)-3-methyl-2-[[(2s)-2-(3-methylbutanoylamino)-3-(p-tolyl)propanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C39H65N5O9
SMILES
CC1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)O)NC(=O)CC(C)C
InChI
InChI=1S/C39H65N5O9/c1-21(2)15-28(31(45)19-34(48)40-26(10)37(51)42-29(16-22(3)4)32(46)20-35(49)50)43-39(53)36(24(7)8)44-38(52)30(41-33(47)17-23(5)6)18-27-13-11-25(9)12-14-27/h11-14,21-24,26,28-32,36,45-46H,15-20H2,1-10H3,(H,40,48)(H,41,47)(H,42,51)(H,43,53)(H,44,52)(H,49,50)/t26-,28-,29-,30-,31-,32-,36-/m0/s1
InChIKey
GLFQYTCAGGCHBD-HBWPZORGSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-methylphenyl)propanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

747.4782 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.48548 270.1
[M+Na]+ 770.46742 269.4
[M-H]- 746.47092 277.2
[M+NH4]+ 765.51202 261.7
[M+K]+ 786.44136 261.1
[M+H-H2O]+ 730.47546 248.9
[M+HCOO]- 792.47640 209.2
[M+CH3COO]- 806.49205 302.8
[M+Na-2H]- 768.45287 308.8
[M]+ 747.47765 313.9
[M]- 747.47875 313.9
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.