CID 9833176

Dts-201

Structural Information

Molecular Formula
C49H65N5O18
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)CCC(=O)O)O
InChI
InChI=1S/C49H65N5O18/c1-21(2)15-28(52-34(58)13-14-50-33(57)11-12-35(59)60)47(67)51-23(5)46(66)54-29(16-22(3)4)48(68)53-27-17-36(71-24(6)41(27)61)72-31-19-49(69,32(56)20-55)18-26-38(31)45(65)40-39(43(26)63)42(62)25-9-8-10-30(70-7)37(25)44(40)64/h8-10,21-24,27-29,31,36,41,55,61,63,65,69H,11-20H2,1-7H3,(H,50,57)(H,51,67)(H,52,58)(H,53,68)(H,54,66)(H,59,60)/t23-,24-,27-,28-,29-,31-,36-,41+,49-/m0/s1
InChIKey
JOEGKPCJSJOCFP-SPCITGNGSA-N
Compound name
4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1011.43243 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.4397 313.6
[M+Na]+ 1034.4216 310.5
[M-H]- 1010.4252 318.3
[M+NH4]+ 1029.4663 315.1
[M+K]+ 1050.3956 305.4
[M+H-H2O]+ 994.42969 296.3
[M+HCOO]- 1056.4306 314.9
[M+CH3COO]- 1070.4463 316.8
[M+Na-2H]- 1032.4071 350.2
[M]+ 1011.4319 338.9
[M]- 1011.4330 338.9
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.