CID 44514947

(3s,4s)-4-[[(2s)-5-amino-2-[[(3s,4s)-3-hydroxy-6-methyl-4-[[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]pentanoyl]amino]-3-hydroxy-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C36H68N6O9
SMILES
CC(C)C[C@@H]([C@H](CC(=O)O)O)NC(=O)[C@H](CCCN)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChI
InChI=1S/C36H68N6O9/c1-19(2)14-25(40-35(50)33(23(9)10)42-36(51)32(22(7)8)41-29(45)16-21(5)6)27(43)17-30(46)38-24(12-11-13-37)34(49)39-26(15-20(3)4)28(44)18-31(47)48/h19-28,32-33,43-44H,11-18,37H2,1-10H3,(H,38,46)(H,39,49)(H,40,50)(H,41,45)(H,42,51)(H,47,48)/t24-,25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
HHLXJPIQAKKGOP-FSQQAFTQSA-N
Compound name
(3S,4S)-4-[[(2S)-5-amino-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]pentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.50476 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.51204 266.7
[M+Na]+ 751.49398 263.7
[M-H]- 727.49748 272.8
[M+NH4]+ 746.53858 250.7
[M+K]+ 767.46792 258.0
[M+H-H2O]+ 711.50202 246.3
[M+HCOO]- 773.50296 191.1
[M+CH3COO]- 787.51861 301.8
[M+Na-2H]- 749.47943 306.8
[M]+ 728.50421 307.5
[M]- 728.50531 307.5
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.