CID 6442105

Aldgamycin g

Structural Information

Molecular Formula
C37H56O15
SMILES
C[C@H]1C[C@H](C(=O)/C=C/[C@H]2[C@@H](O2)[C@@H]([C@H](OC(=O)/C=C/[C@@H]([C@H]1O[C@H]3[C@@H](C4(C[C@H](O3)C)[C@@H](OC(=O)O4)C)O)C)C)CO[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)OC)C
InChI
InChI=1S/C37H56O15/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(50-30)12-11-25(38)18(2)14-19(3)29(17)51-35-33(41)37(15-20(4)46-35)23(7)49-36(42)52-37/h10-13,17-24,26,28-35,40-41H,14-16H2,1-9H3/b12-11+,13-10+/t17-,18+,19-,20+,21+,22+,23-,24+,26-,28+,29+,30-,31+,32+,33-,34+,35-,37?/m0/s1
InChIKey
PNKWSYXWMPOOOF-SJCYFYBXSA-N
Compound name
(1S,2R,3R,6E,8S,9S,10S,12R,14E,16S)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

740.36194 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.36922 274.3
[M+Na]+ 763.35116 272.4
[M+NH4]+ 758.39576 272.3
[M+K]+ 779.32510 279.0
[M-H]- 739.35466 266.4
[M+Na-2H]- 761.33661 287.5
[M]+ 740.36139 270.9
[M]- 740.36249 270.9
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