CID 155802446

Micropeptin dr1056

Structural Information

Molecular Formula
C54H72N8O14
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)CC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)O)O)C
InChI
InChI=1S/C54H72N8O14/c1-7-30(4)45-54(75)76-31(5)46(60-47(68)37(21-23-43(55)66)56-50(71)42(65)28-34-15-19-36(64)20-16-34)51(72)58-39(26-33-13-17-35(63)18-14-33)48(69)57-38-22-24-44(67)62(52(38)73)41(25-29(2)3)53(74)61(6)40(49(70)59-45)27-32-11-9-8-10-12-32/h8-20,29-31,37-42,44-46,63-65,67H,7,21-28H2,1-6H3,(H2,55,66)(H,56,71)(H,57,69)(H,58,72)(H,59,70)(H,60,68)/t30-,31-,37+,38-,39-,40-,41-,42-,44+,45-,46-/m1/s1
InChIKey
ZAZDUJCSUMWDHI-VMTAWSSBSA-N
Compound name
(2S)-N-[(2R,5R,8R,11R,12R,15R,18R,21S)-5-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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

0
Patents

1056.5168 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.5241 319.2
[M+Na]+ 1079.5060 320.8
[M-H]- 1055.5095 314.2
[M+NH4]+ 1074.5506 317.7
[M+K]+ 1095.4800 300.6
[M+H-H2O]+ 1039.5141 289.7
[M+HCOO]- 1101.5150 317.5
[M+CH3COO]- 1115.5307 319.3
[M+Na-2H]- 1077.4915 336.5
[M]+ 1056.5163 339.6
[M]- 1056.5173 339.6
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.