CID 497653

(11s,13s)-4-(dimethylamino)-14-glycoloyl-3,5,8,10,13,15-hexahydroxy-6,13-dimethyl-9,16-dioxo-3,4,5,6,9,11,12,13,14,16-decahydro-2h-2,6-epoxytetraceno[1,2-b]oxocin-11-yl 6-deoxy-2,3,4-tri-o-methyl-l-mannopyranoside

Structural Information

Molecular Formula
C38H47NO17
SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@H]2C[C@](C(C3=C2C(=C4C(=C3O)C(=O)C5=C6C(=CC(=C5C4=O)O)C7(C(C(C(C(O6)O7)O)N(C)C)O)C)O)C(=O)CO)(C)O)OC)OC)OC
InChI
InChI=1S/C38H47NO17/c1-12-30(50-6)32(51-7)33(52-8)36(53-12)54-16-10-37(2,49)23(15(42)11-40)19-18(16)26(44)20-21(27(19)45)28(46)22-17(25(20)43)14(41)9-13-31(22)55-35-29(47)24(39(4)5)34(48)38(13,3)56-35/h9,12,16,23-24,29-30,32-36,40-41,44-45,47-49H,10-11H2,1-8H3/t12-,16-,23?,24?,29?,30-,32+,33+,34?,35?,36?,37-,38?/m0/s1
InChIKey
HRFHYPYKCINIED-SXZURTKVSA-N
Compound name
(10S,12S)-23-(dimethylamino)-4,8,12,15,22,24-hexahydroxy-13-(2-hydroxyacetyl)-1,12-dimethyl-10-[(3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7,9(14),15,18-hexaene-6,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

789.2844 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.29168 273.7
[M+Na]+ 812.27362 276.1
[M-H]- 788.27712 270.5
[M+NH4]+ 807.31822 275.2
[M+K]+ 828.24756 269.8
[M+H-H2O]+ 772.28166 270.4
[M+HCOO]- 834.28260 276.4
[M+CH3COO]- 848.29825 279.5
[M+Na-2H]- 810.25907 299.1
[M]+ 789.28385 286.9
[M]- 789.28495 286.9
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

No patent data available for this compound.