CID 198794

Amythiamicin c

Structural Information

Molecular Formula
C50H50N14O9S6
SMILES
CC1=C2C(=O)NC(C3=NC(=CS3)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)OCC8C(=O)N9CCCC9C(=O)N8)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C)C)C(C)C
InChI
InChI=1S/C50H50N14O9S6/c1-20(2)35-47-59-30(18-78-47)45-56-27(15-75-45)38-23(9-10-24(53-38)44-60-31(19-76-44)50(72)73-14-26-49(71)64-11-7-8-32(64)41(69)55-26)43-57-29(17-74-43)40(68)54-25(12-33(65)51-6)46-63-37(22(5)79-46)42(70)62-36(21(3)4)48-58-28(16-77-48)39(67)52-13-34(66)61-35/h9-10,15-21,25-26,32,35-36H,7-8,11-14H2,1-6H3,(H,51,65)(H,52,67)(H,54,68)(H,55,69)(H,61,66)(H,62,70)
InChIKey
RVTQSVRTXQTCKX-UHFFFAOYSA-N
Compound name
(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl 2-[21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25,35-di(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

1182.221 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.2283 231.4
[M+Na]+ 1205.2102 247.6
[M-H]- 1181.2137 229.1
[M+NH4]+ 1200.2548 236.8
[M+K]+ 1221.1842 238.5
[M+H-H2O]+ 1165.2183 220.0
[M+HCOO]- 1227.2192 238.0
[M+CH3COO]- 1241.2349 240.5
[M+Na-2H]- 1203.1957 221.2
[M]+ 1182.2205 266.1
[M]- 1182.2215 266.1
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