CID 198795

Amythiamicin b

Structural Information

Molecular Formula
C50H53N15O9S6
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)NC(CO)C(=O)N8CCCC8C(=O)N)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C)C)C(C)C
InChI
InChI=1S/C50H53N15O9S6/c1-20(2)35-48-61-31(19-79-48)46-57-27(15-76-46)38-23(9-10-24(54-38)45-59-30(18-77-45)42(72)56-26(14-66)50(74)65-11-7-8-32(65)39(51)69)44-58-29(17-75-44)41(71)55-25(12-33(67)52-6)47-64-37(22(5)80-47)43(73)63-36(21(3)4)49-60-28(16-78-49)40(70)53-13-34(68)62-35/h9-10,15-21,25-26,32,35-36,66H,7-8,11-14H2,1-6H3,(H2,51,69)(H,52,67)(H,53,70)(H,55,71)(H,56,72)(H,62,68)(H,63,73)
InChIKey
ZVLJONLPGJUTCW-UHFFFAOYSA-N
Compound name
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

1199.2474 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1200.2547 241.3
[M+Na]+ 1222.2366 257.3
[M-H]- 1198.2401 240.8
[M+NH4]+ 1217.2812 247.5
[M+K]+ 1238.2106 249.5
[M+H-H2O]+ 1182.2447 228.4
[M+HCOO]- 1244.2456 248.2
[M+CH3COO]- 1258.2613 250.5
[M+Na-2H]- 1220.2221 235.6
[M]+ 1199.2469 283.0
[M]- 1199.2479 283.0
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