CID 461695

153619-35-3

Structural Information

Molecular Formula
C39H41NO19
SMILES
CCOC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C4C(=C3)[C@@H]([C@H](C5=C4C(=C(C(=C5)C)C(=O)NCC(=O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O
InChI
InChI=1S/C39H41NO19/c1-4-55-13-6-14-22(18(41)7-13)27(46)16-8-15-23(32(51)25(16)28(14)47)24-17(5-11(2)21(31(24)50)37(54)40-9-20(43)44)35(29(15)48)58-39-34(53)36(26(45)12(3)57-39)59-38-33(52)30(49)19(42)10-56-38/h5-8,12,19,26,29-30,33-36,38-39,41-42,45,48-53H,4,9-10H2,1-3H3,(H,40,54)(H,43,44)/t12-,19-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
SXKPLWDOLMNRLW-PCAYTWTGSA-N
Compound name
2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-ethoxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

827.2273 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.23458 275.8
[M+Na]+ 850.21652 279.4
[M-H]- 826.22002 273.9
[M+NH4]+ 845.26112 277.8
[M+K]+ 866.19046 274.5
[M+H-H2O]+ 810.22456 269.0
[M+HCOO]- 872.22550 278.9
[M+CH3COO]- 886.24115 281.9
[M+Na-2H]- 848.20197 301.2
[M]+ 827.22675 290.7
[M]- 827.22785 290.7
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.