CID 49766272

Micropeptin dr1006

Structural Information

Molecular Formula
C51H74N8O13
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)CC(C)C)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C51H74N8O13/c1-9-29(6)42-51(71)72-30(7)43(57-44(64)34(19-21-40(52)62)53-47(67)39(61)26-32-15-17-33(60)18-16-32)48(68)55-36(23-27(2)3)45(65)54-35-20-22-41(63)59(49(35)69)38(24-28(4)5)50(70)58(8)37(46(66)56-42)25-31-13-11-10-12-14-31/h10-18,27-30,34-39,41-43,60-61,63H,9,19-26H2,1-8H3,(H2,52,62)(H,53,67)(H,54,65)(H,55,68)(H,56,66)(H,57,64)/t29-,30+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1
InChIKey
LWLFZSOQVBERAE-LMSXGGQLSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1006.53754 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.544816 318.5
[M+Na]+ 1029.526758 318.5
[M-H]- 1005.530264 312.8
[M+NH4]+ 1024.571363 316.3
[M+K]+ 1045.500698 298.3
[M+H-H2O]+ 989.534800 289.3
[M+HCOO]- 1051.535741 316.2
[M+CH3COO]- 1065.551391 318.0
[M+Na-2H]- 1027.512206 335.6
[M]+ 1006.53699142 337.3
[M]- 1006.53808858 337.3
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

patents stripe