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
1
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 284.1
[M+Na]+ 971.49792 288.0
[M+NH4]+ 966.54252 287.5
[M+K]+ 987.47186 287.1
[M-H]- 947.50142 281.9
[M+Na-2H]- 969.48337 303.0
[M]+ 948.50815 286.2
[M]- 948.50925 286.2
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.