CID 102041486

Micropeptin dr1060

Structural Information

Molecular Formula
C54H76N8O14
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)NC(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)C[C@@H]4CC[C@H](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/C54H76N8O14/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/h8-13,15-17,19-20,29-31,33,35,37-42,44-46,63-65,67H,7,14,18,21-28H2,1-6H3,(H2,55,66)(H,56,71)(H,57,69)(H,58,72)(H,59,70)(H,60,68)/t30-,31+,33-,35-,37-,38-,39?,40-,41-,42+,44+,45-,46-/m0/s1
InChIKey
AMGAAKSPMIBFCU-QFUOYNNWSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]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

1060.5481 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.5554 321.0
[M+Na]+ 1083.5373 321.4
[M-H]- 1059.5408 315.0
[M+NH4]+ 1078.5819 318.8
[M+K]+ 1099.5113 302.2
[M+H-H2O]+ 1043.5454 291.5
[M+HCOO]- 1105.5463 318.6
[M+CH3COO]- 1119.5620 320.4
[M+Na-2H]- 1081.5228 338.4
[M]+ 1060.5476 338.3
[M]- 1060.5486 338.3
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

No patent data available for this compound.