CID 163395

Ferensimycin b

Structural Information

Molecular Formula
C35H62O10
SMILES
CC[C@H]([C@@H]1[C@H](C[C@@](O1)(C)[C@]2([C@@H](C[C@](O2)(CC)[C@H](CC)O)C)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]3[C@H](C[C@H]([C@@](O3)([C@H](C)C(=O)O)O)C)C)O
InChI
InChI=1S/C35H62O10/c1-12-25(30-19(5)16-32(11,43-30)35(42)21(7)17-33(14-3,45-35)26(36)13-2)28(38)22(8)27(37)23(9)29-18(4)15-20(6)34(41,44-29)24(10)31(39)40/h18-27,29-30,36-37,41-42H,12-17H2,1-11H3,(H,39,40)/t18-,19-,20+,21+,22-,23-,24+,25-,26-,27+,29-,30-,32-,33+,34+,35+/m0/s1
InChIKey
VXCHOKYIQWIIJX-BFXJAOHTSA-N
Compound name
(2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

642.4343 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.44158 235.5
[M+Na]+ 665.42352 232.9
[M+NH4]+ 660.46812 238.7
[M+K]+ 681.39746 241.6
[M-H]- 641.42702 234.4
[M+Na-2H]- 663.40897 252.1
[M]+ 642.43375 234.4
[M]- 642.43485 234.4
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