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]+ 1059.503376 317.7
[M+Na]+ 1081.485318 319.1
[M-H]- 1057.488824 312.8
[M+NH4]+ 1076.529923 316.2
[M+K]+ 1097.459258 299.3
[M+H-H2O]+ 1041.493360 288.8
[M+HCOO]- 1103.494301 316.0
[M+CH3COO]- 1117.509951 317.8
[M+Na-2H]- 1079.470766 335.3
[M]+ 1058.49555142 336.8
[M]- 1058.49664858 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.