CID 171119180

Actinospene

Structural Information

Molecular Formula
C38H55NO15
SMILES
C/C=C(\C)/[C@@H]1[C@H](/C=C/C=C(/C=C/C=C/[C@H](C[C@H]2[C@@H]([C@H]([C@@H](C(O2)(C[C@H](C[C@@H]3[C@H](O3)[C@@H]4[C@H](O4)C(=O)O1)O)O)O)O)C(=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)N)O)O)\C)C
InChI
InChI=1S/C38H55NO15/c1-6-18(3)30-19(4)12-9-11-17(2)10-7-8-13-22(50-37-29(43)28(42)26(39)20(5)49-37)15-23-25(35(45)46)27(41)34(44)38(48,54-23)16-21(40)14-24-31(51-24)32-33(52-32)36(47)53-30/h6-13,19-34,37,40-44,48H,14-16,39H2,1-5H3,(H,45,46)/b10-7+,12-9+,13-8+,17-11+,18-6+/t19-,20-,21-,22+,23-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-,34-,37-,38?/m0/s1
InChIKey
SDFYGRPVFFYRKF-UAGQYMCFSA-N
Compound name
(3S,5R,7S,8R,10S,13S,14S,15E,17E,19E,21E,23S,25S,26R,27R,28S)-23-[(2R,3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-13-[(E)-but-2-en-2-yl]-1,3,27,28-tetrahydroxy-14,18-dimethyl-11-oxo-6,9,12,29-tetraoxatetracyclo[23.3.1.05,7.08,10]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.3572 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.36448 245.2
[M+Na]+ 788.34642 251.0
[M-H]- 764.34992 242.4
[M+NH4]+ 783.39102 246.5
[M+K]+ 804.32036 240.8
[M+H-H2O]+ 748.35446 229.3
[M+HCOO]- 810.35540 248.2
[M+CH3COO]- 824.37105 251.6
[M+Na-2H]- 786.33187 269.4
[M]+ 765.35665 254.4
[M]- 765.35775 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.