CID 174676

Antibiotic x 14873h

Structural Information

Molecular Formula
C34H62O9
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](O[C@]1(C)O)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@@](O2)(C)[C@]3([C@@H](C[C@](O3)(CC)[C@H](CC)O)C)O)C)O)C)O
InChI
InChI=1S/C34H62O9/c1-12-23(27(37)20(7)26(36)21(8)30-22(9)28(38)24(13-2)32(11,39)42-30)29-18(5)16-31(10,41-29)34(40)19(6)17-33(15-4,43-34)25(35)14-3/h18-26,28-30,35-36,38-40H,12-17H2,1-11H3/t18-,19+,20-,21-,22-,23-,24+,25-,26+,28+,29-,30+,31-,32-,33+,34+/m0/s1
InChIKey
IEQQACHXAULSJM-YBICIYRWSA-N
Compound name
(3R,5S,6S,7S)-7-[(2R,3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.4394 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.44668 238.5
[M+Na]+ 637.42862 237.4
[M-H]- 613.43212 241.3
[M+NH4]+ 632.47322 245.2
[M+K]+ 653.40256 240.6
[M+H-H2O]+ 597.43666 241.3
[M+HCOO]- 659.43760 234.7
[M+CH3COO]- 673.45325 261.9
[M+Na-2H]- 635.41407 227.8
[M]+ 614.43885 241.4
[M]- 614.43995 241.4
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