CID 46919101

Hoiamide c

Structural Information

Molecular Formula
C37H62N4O7S3
SMILES
CCC[C@@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)[C@H](CC1=NC(=CS1)C2=N[C@@](CS2)(C)C3=N[C@@](CS3)(C)C(=O)N[C@@H]([C@@H](C)CC)[C@H]([C@@H](C)C(=O)OCC)O)OC)O)O
InChI
InChI=1S/C37H62N4O7S3/c1-12-15-21(5)29(42)23(7)30(43)22(6)26(47-11)16-27-38-25(17-49-27)32-40-37(10,19-50-32)35-41-36(9,18-51-35)34(46)39-28(20(4)13-2)31(44)24(8)33(45)48-14-3/h17,20-24,26,28-31,42-44H,12-16,18-19H2,1-11H3,(H,39,46)/t20-,21+,22-,23-,24+,26-,28-,29-,30-,31-,36+,37+/m0/s1
InChIKey
STGNMXQTWDOGSE-FUVSMVGWSA-N
Compound name
ethyl (2R,3S,4S,5S)-4-[[(4S)-2-[(4R)-2-[2-[(2S,3R,4R,5S,6S,7R)-4,6-dihydroxy-2-methoxy-3,5,7-trimethyldecyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-hydroxy-2,5-dimethylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

770.37805 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.38533 256.2
[M+Na]+ 793.36727 248.2
[M-H]- 769.37077 254.8
[M+NH4]+ 788.41187 255.4
[M+K]+ 809.34121 250.3
[M+H-H2O]+ 753.37531 256.5
[M+HCOO]- 815.37625 243.2
[M+CH3COO]- 829.39190 280.2
[M+Na-2H]- 791.35272 246.7
[M]+ 770.37750 264.2
[M]- 770.37860 264.2
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