CID 6446119

Thiocillin ii

Structural Information

Molecular Formula
C49H51N13O10S6
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)OC)C(C)(C)O
InChI
InChI=1S/C49H51N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-22,33-34,36,63-64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10+
InChIKey
UJNDUGQLLYFVMS-HGELYGIESA-N
Compound name
2-[2-[(26E)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-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

0
References

13
Patents

1173.2206 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1174.2279 246.2
[M+Na]+ 1196.2098 263.2
[M-H]- 1172.2133 245.8
[M+NH4]+ 1191.2544 252.5
[M+K]+ 1212.1838 252.2
[M+H-H2O]+ 1156.2179 232.1
[M+HCOO]- 1218.2188 253.2
[M+CH3COO]- 1232.2345 255.5
[M+Na-2H]- 1194.1953 239.7
[M]+ 1173.2201 287.9
[M]- 1173.2211 287.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe