CID 122177447

Cavinafungin b

Structural Information

Molecular Formula
C40H71N5O8
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](C)C=O)C
InChI
InChI=1S/C40H71N5O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(49)43-36(31(6)48)40(53)45-26-29(4)25-33(45)38(51)44-35(28(2)3)39(52)42-32(23-24-46)37(50)41-30(5)27-47/h14-15,27-33,35-36,46,48H,7-13,16-26H2,1-6H3,(H,41,50)(H,42,52)(H,43,49)(H,44,51)/b15-14-/t29-,30+,31-,32+,33+,35+,36+/m1/s1
InChIKey
CZLLOPRJUYUCQD-AFRNNPFGSA-N
Compound name
(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

749.5303 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.53758 270.7
[M+Na]+ 772.51952 286.1
[M-H]- 748.52302 282.1
[M+NH4]+ 767.56412 284.0
[M+K]+ 788.49346 284.4
[M+H-H2O]+ 732.52756 272.1
[M+HCOO]- 794.52850 251.5
[M+CH3COO]- 808.54415 298.6
[M+Na-2H]- 770.50497 258.3
[M]+ 749.52975 262.5
[M]- 749.53085 262.5
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.