CID 6441157

Awamycin

Structural Information

Molecular Formula
C38H49NO12S
SMILES
CC1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C(=C3C(=O)/C(=C\C(C(C(C(C(C(C(C1O)C)O)C(=O)OC)O)C)O)C)/C)OC)C)O)SC)/C
InChI
InChI=1S/C38H49NO12S/c1-15-12-11-13-16(2)37(48)39-26-33(46)23-22(34(47)36(26)52-10)24(35(50-8)21(7)32(23)45)29(42)18(4)14-17(3)28(41)20(6)31(44)25(38(49)51-9)30(43)19(5)27(15)40/h11-15,17,19-20,25,27-28,30-31,40-41,43-45H,1-10H3,(H,39,48)/b12-11+,16-13-,18-14-
InChIKey
WZCNXFSCUFEMGW-UMLOSGLNSA-N
Compound name
methyl (7Z,18E,20Z)-2,10,12,14,16-pentahydroxy-4-methoxy-3,7,9,11,15,17,21-heptamethyl-25-methylsulfanyl-6,22,26,28-tetraoxo-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

743.29755 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.30483 271.1
[M+Na]+ 766.28677 276.7
[M+NH4]+ 761.33137 273.5
[M+K]+ 782.26071 279.5
[M-H]- 742.29027 270.1
[M+Na-2H]- 764.27222 280.8
[M]+ 743.29700 272.1
[M]- 743.29810 272.1
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