CID 155801648

Kempopeptin b

Structural Information

Molecular Formula
C46H73BrN8O11
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)Br)C(C)C)C
InChI
InChI=1S/C46H73BrN8O11/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-/m1/s1
InChIKey
BESCRSMOIPNLKZ-VXFXWBCWSA-N
Compound name
(2S)-N-[(2R,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-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

992.4582 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.46548 317.0
[M+Na]+ 1015.4474 317.2
[M-H]- 991.45092 309.3
[M+NH4]+ 1010.4920 314.3
[M+K]+ 1031.4214 297.5
[M+H-H2O]+ 975.45546 291.7
[M+HCOO]- 1037.4564 314.3
[M+CH3COO]- 1051.4721 316.2
[M+Na-2H]- 1013.4329 331.3
[M]+ 992.45765 329.2
[M]- 992.45875 329.2
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.