CID 139590523

Kempopeptin c

Structural Information

Molecular Formula
C46H73ClN8O11
SMILES
CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCCN)O)[C@@H](C)CC)C)CC3=CC(=C(C=C3)OC)Cl)C(C)C)C
InChI
InChI=1S/C46H73ClN8O11/c1-11-15-34(56)51-36(24(3)4)42(60)53-38-27(8)66-46(64)37(25(5)6)52-41(59)32(23-28-17-19-33(65-10)29(47)22-28)54(9)45(63)39(26(7)12-2)55-35(57)20-18-31(44(55)62)50-40(58)30(49-43(38)61)16-13-14-21-48/h17,19,22,24-27,30-32,35-39,57H,11-16,18,20-21,23,48H2,1-10H3,(H,49,61)(H,50,58)(H,51,56)(H,52,59)(H,53,60)/t26-,27+,30-,31-,32-,35+,36-,37-,38-,39-/m0/s1
InChIKey
VRMHAVSWTJTFLL-PKCAXSCZSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

948.5087 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.51598 300.1
[M+Na]+ 971.49792 300.9
[M-H]- 947.50142 292.3
[M+NH4]+ 966.54252 297.7
[M+K]+ 987.47186 280.0
[M+H-H2O]+ 931.50596 273.9
[M+HCOO]- 993.50690 298.0
[M+CH3COO]- 1007.5226 300.4
[M+Na-2H]- 969.48337 317.2
[M]+ 948.50815 314.4
[M]- 948.50925 314.4
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.