CID 146683760

Micropeptin kb1046

Structural Information

Molecular Formula
C53H74N8O14
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)C(C)C)O)CC4CCC(C=C4)O)NC(=O)[C@@H](CCC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)O)C
InChI
InChI=1S/C53H74N8O14/c1-7-29(4)43-53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(51(37)72)45(28(2)3)52(73)60(6)39(48(69)58-43)26-31-11-9-8-10-12-31/h8-13,15-17,19-20,28-30,32,34,36-40,42-45,62-64,66H,7,14,18,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,32?,34?,36+,37-,38-,39-,40?,42+,43-,44-,45-/m0/s1
InChIKey
BWJMWVYLIXGGQH-AIALULLUSA-N
Compound name
(2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5325 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5398 318.5
[M+Na]+ 1069.5217 318.9
[M-H]- 1045.5252 312.4
[M+NH4]+ 1064.5663 316.3
[M+K]+ 1085.4957 299.8
[M+H-H2O]+ 1029.5298 289.0
[M+HCOO]- 1091.5307 316.1
[M+CH3COO]- 1105.5464 318.0
[M+Na-2H]- 1067.5072 335.7
[M]+ 1046.5320 335.8
[M]- 1046.5330 335.8
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.