CID 198793

Amythiamicin d

Structural Information

Molecular Formula
C43H42N12O7S6
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)OC)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C)C)C(C)C
InChI
InChI=1S/C43H42N12O7S6/c1-17(2)30-41-51-26(15-67-41)39-48-23(12-64-39)33-20(8-9-21(46-33)38-52-27(16-65-38)43(61)62-7)37-49-25(14-63-37)35(59)47-22(10-28(56)44-6)40-55-32(19(5)68-40)36(60)54-31(18(3)4)42-50-24(13-66-42)34(58)45-11-29(57)53-30/h8-9,12-18,22,30-31H,10-11H2,1-7H3,(H,44,56)(H,45,58)(H,47,59)(H,53,57)(H,54,60)
InChIKey
CEKXFMGPQFBJOI-UHFFFAOYSA-N
Compound name
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

7
References

9
Patents

1030.1624 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.1697 227.9
[M+Na]+ 1053.1516 245.2
[M-H]- 1029.1551 226.7
[M+NH4]+ 1048.1962 234.0
[M+K]+ 1069.1256 234.3
[M+H-H2O]+ 1013.1597 215.2
[M+HCOO]- 1075.1606 235.3
[M+CH3COO]- 1089.1763 238.0
[M+Na-2H]- 1051.1371 218.2
[M]+ 1030.1619 266.1
[M]- 1030.1629 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