CID 146683624

Micropeptin kr1030

Structural Information

Molecular Formula
C53H74N8O13
SMILES
CCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC3CCC(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C53H74N8O13/c1-6-7-9-14-43(65)55-37(23-25-42(54)64)47(67)59-46-31(4)74-53(73)45(30(2)3)58-49(69)40(28-34-17-21-36(63)22-18-34)60(5)52(72)41(29-32-12-10-8-11-13-32)61-44(66)26-24-38(51(61)71)56-48(68)39(57-50(46)70)27-33-15-19-35(62)20-16-33/h8,10-13,15,17-19,21-22,30-31,33,35,37-41,44-46,62-63,66H,6-7,9,14,16,20,23-29H2,1-5H3,(H2,54,64)(H,55,65)(H,56,68)(H,57,70)(H,58,69)(H,59,67)/t31-,33?,35?,37-,38-,39-,40-,41-,44+,45-,46-/m0/s1
InChIKey
DJXQTLGWCRRMJY-GPTLJAKDSA-N
Compound name
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(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-(hexanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1030.5375 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5448 317.3
[M+Na]+ 1053.5267 318.5
[M-H]- 1029.5302 309.6
[M+NH4]+ 1048.5713 314.9
[M+K]+ 1069.5007 299.0
[M+H-H2O]+ 1013.5348 288.3
[M+HCOO]- 1075.5357 314.8
[M+CH3COO]- 1089.5514 316.8
[M+Na-2H]- 1051.5122 333.0
[M]+ 1030.5370 332.8
[M]- 1030.5380 332.8
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.