CID 3037928

Antibiotic x-14889c

Structural Information

Molecular Formula
C33H58O10
SMILES
CC[C@H](C1[C@H](C[C@@](O1)(C)[C@]2([C@@H](C[C@@](O2)(CC)[C@H](C)O)C)O)C)C(=O)[C@@H](C)[C@H](C(C)[C@@H]3[C@H](C[C@H]([C@@H](O3)CC(=O)OO)C)C)O
InChI
InChI=1S/C33H58O10/c1-11-24(30-19(5)15-31(10,41-30)33(38)20(6)16-32(12-2,43-33)23(9)34)28(37)21(7)27(36)22(8)29-18(4)13-17(3)25(40-29)14-26(35)42-39/h17-25,27,29-30,34,36,38-39H,11-16H2,1-10H3/t17-,18+,19+,20-,21+,22?,23+,24+,25+,27-,29+,30?,31+,32+,33-/m1/s1
InChIKey
TUKSVVJYALUTJH-PEKBWRIRSA-N
Compound name
2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

614.403 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.41028 240.7
[M+Na]+ 637.39222 238.3
[M-H]- 613.39572 244.5
[M+NH4]+ 632.43682 245.6
[M+K]+ 653.36616 242.7
[M+H-H2O]+ 597.40026 242.0
[M+HCOO]- 659.40120 238.1
[M+CH3COO]- 673.41685 262.2
[M+Na-2H]- 635.37767 228.5
[M]+ 614.40245 244.0
[M]- 614.40355 244.0
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