CID 6446886

Micrococcin p1

Structural Information

Molecular Formula
C48H49N13O9S6
SMILES
C/C=C/1\C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)C(C)C
InChI
InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8+,25-9+
InChIKey
MQGFYNRGFWXAKA-IQEGOQEASA-N
Compound name
2-[2-[(26E)-26-ethylidene-12,29-bis(1-hydroxyethyl)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

0
Patents

1143.2101 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.2174 241.4
[M+Na]+ 1166.1993 258.0
[M-H]- 1142.2028 241.4
[M+NH4]+ 1161.2439 247.8
[M+K]+ 1182.1733 247.8
[M+H-H2O]+ 1126.2074 227.4
[M+HCOO]- 1188.2083 248.6
[M+CH3COO]- 1202.2240 251.0
[M+Na-2H]- 1164.1848 235.9
[M]+ 1143.2096 285.0
[M]- 1143.2106 285.0
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

patents stripe