CID 70691538

Micropeptin kt1042

Structural Information

Molecular Formula
C53H70N8O14
SMILES
CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N1C2=O)O)CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O)C)C(C)C)CC5=CC=CC=C5)C
InChI
InChI=1S/C53H70N8O14/c1-7-29(4)45-52(73)60(6)39(26-31-11-9-8-10-12-31)48(69)58-43(28(2)3)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(45)51(37)72/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,36+,37+,38+,39+,40-,42-,43+,44+,45+/m1/s1
InChIKey
JRUSMDKOMMRBPY-RILALQOVSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1042.5011 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.508376 316.7
[M+Na]+ 1065.490318 318.3
[M-H]- 1041.493824 311.6
[M+NH4]+ 1060.534923 315.2
[M+K]+ 1081.464258 298.2
[M+H-H2O]+ 1025.498360 287.3
[M+HCOO]- 1087.499301 315.1
[M+CH3COO]- 1101.514951 316.9
[M+Na-2H]- 1063.475766 333.9
[M]+ 1042.50055142 337.1
[M]- 1042.50164858 337.1
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.