CID 139590549

Micropeptin tr1058

Structural Information

Molecular Formula
C53H70N8O15
SMILES
C[C@H]1[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)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC(C)C)O)CCC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=C(C=C5)O)O
InChI
InChI=1S/C53H70N8O15/c1-27(2)23-40-52(74)60(6)39(25-31-9-15-34(63)16-10-31)48(70)58-44(28(3)4)53(75)76-29(5)45(50(72)55-36(19-21-42(54)66)46(68)56-37-20-22-43(67)61(40)51(37)73)59-47(69)38(24-30-7-13-33(62)14-8-30)57-49(71)41(65)26-32-11-17-35(64)18-12-32/h7-18,27-29,36-41,43-45,62-65,67H,19-26H2,1-6H3,(H2,54,66)(H,55,72)(H,56,68)(H,57,71)(H,58,70)(H,59,69)/t29-,36-,37-,38-,39-,40-,41+,43+,44-,45-/m0/s1
InChIKey
OYZCQQLGGJQPJU-ACXDUPKJSA-N
Compound name
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-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]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1058.4961 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.5034 317.7
[M+Na]+ 1081.4853 319.1
[M-H]- 1057.4888 312.8
[M+NH4]+ 1076.5299 316.2
[M+K]+ 1097.4593 299.3
[M+H-H2O]+ 1041.4934 288.8
[M+HCOO]- 1103.4943 316.0
[M+CH3COO]- 1117.5100 317.8
[M+Na-2H]- 1079.4708 335.3
[M]+ 1058.4956 336.8
[M]- 1058.4966 336.8
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.