CID 5480302

(5s,6s)-n-{(1r)-2-[(butylamino)oxy]-1-methyl-2-oxoethyl}-5-{[4,6-dideoxy-4-(methylamino)-3-o-pentopyranosylhexopyranosyl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamide

Structural Information

Molecular Formula
C44H53N3O18
SMILES
CCCCNOC(=O)[C@@H](C)NC(=O)C1=C(C2=C(C=C1C)[C@@H]([C@H](C3=CC4=C(C(=C32)O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)OC6C(C(C(C(O6)C)NC)OC7C(C(C(CO7)O)O)O)O)O
InChI
InChI=1S/C44H53N3O18/c1-7-8-9-46-65-42(59)16(3)47-41(58)25-15(2)10-22-28(35(25)54)27-20(13-21-29(36(27)55)32(51)19-11-18(60-6)12-23(48)26(19)31(21)50)33(52)39(22)63-44-38(57)40(30(45-5)17(4)62-44)64-43-37(56)34(53)24(49)14-61-43/h10-13,16-17,24,30,33-34,37-40,43-46,48-49,52-57H,7-9,14H2,1-6H3,(H,47,58)/t16-,17?,24?,30?,33+,34?,37?,38?,39+,40?,43?,44?/m1/s1
InChIKey
DFVFSBOGCBVQQS-BLNCHVGISA-N
Compound name
butylamino (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

911.3324 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.33968 297.4
[M+Na]+ 934.32162 300.2
[M-H]- 910.32512 296.4
[M+NH4]+ 929.36622 299.6
[M+K]+ 950.29556 296.2
[M+H-H2O]+ 894.32966 289.1
[M+HCOO]- 956.33060 300.0
[M+CH3COO]- 970.34625 302.5
[M+Na-2H]- 932.30707 327.4
[M]+ 911.33185 316.4
[M]- 911.33295 316.4
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.