CID 6442089

Azinothricin

Structural Information

Molecular Formula
C49H80N8O15
SMILES
CCC(/C=C(\C)/C1C(CCC(O1)(C(CC)(C(=O)NC2C(OC(=O)C(NC(=O)C3CCCNN3C(=O)C(N(C(=O)C(N(C(=O)C4CCCNN4C2=O)O)COC)C)C)C(C)O)C(C)C)O)O)C)C(=O)/C(=C/C)/C
InChI
InChI=1S/C49H80N8O15/c1-13-27(6)38(59)32(14-2)24-29(8)40-28(7)20-21-49(68,72-40)48(67,15-3)47(66)53-37-39(26(4)5)71-46(65)36(31(10)58)52-41(60)33-18-16-22-50-55(33)42(61)30(9)54(11)43(62)35(25-70-12)57(69)44(63)34-19-17-23-51-56(34)45(37)64/h13,24,26,28,30-37,39-40,50-51,58,67-69H,14-23,25H2,1-12H3,(H,52,60)(H,53,66)/b27-13+,29-24+
InChIKey
SWYLPIMCJADFNO-QIFPABMSSA-N
Compound name
2-[6-[(2E,6E)-4-ethyl-6-methyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-(methoxymethyl)-3,4-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

1020.57434 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.5816 307.2
[M+Na]+ 1043.5636 304.3
[M-H]- 1019.5671 296.5
[M+NH4]+ 1038.6082 302.2
[M+K]+ 1059.5375 281.7
[M+H-H2O]+ 1003.5716 282.0
[M+HCOO]- 1065.5725 302.5
[M+CH3COO]- 1079.5882 304.8
[M+Na-2H]- 1041.5490 316.4
[M]+ 1020.5738 311.0
[M]- 1020.5749 311.0
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