CID 461670

148676-99-7

Structural Information

Molecular Formula
C46H48N2O18
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](CC6=CC=CC=C6)C(=O)O)C)O)C(=O)C7=C(C4=O)C(=CC(=C7)OC)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)NC
InChI
InChI=1S/C46H48N2O18/c1-16-10-23-30(37(55)27(16)43(59)48-24(44(60)61)11-18-8-6-5-7-9-18)29-21(14-22-31(38(29)56)34(52)20-12-19(62-4)13-25(49)28(20)33(22)51)35(53)41(23)65-46-40(58)42(32(47-3)17(2)64-46)66-45-39(57)36(54)26(50)15-63-45/h5-10,12-14,17,24,26,32,35-36,39-42,45-47,49-50,53-58H,11,15H2,1-4H3,(H,48,59)(H,60,61)/t17-,24-,26-,32+,35+,36+,39-,40-,41+,42+,45+,46+/m1/s1
InChIKey
MDWSPQAWQWMMGT-RLXHSKBDSA-N
Compound name
(2R)-3-phenyl-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.2902 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.29748 294.7
[M+Na]+ 939.27942 299.5
[M-H]- 915.28292 294.9
[M+NH4]+ 934.32402 297.8
[M+K]+ 955.25336 293.9
[M+H-H2O]+ 899.28746 285.6
[M+HCOO]- 961.28840 298.4
[M+CH3COO]- 975.30405 300.8
[M+Na-2H]- 937.26487 323.0
[M]+ 916.28965 317.6
[M]- 916.29075 317.6
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.