CID 461701

153619-41-1

Structural Information

Molecular Formula
C39H42N2O18
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)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)N(C)C)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C39H42N2O18/c1-11-5-17-24(31(51)21(11)37(55)40-9-20(44)45)23-15(8-16-25(32(23)52)28(48)14-6-13(41(3)4)7-18(42)22(14)27(16)47)29(49)35(17)58-39-34(54)36(26(46)12(2)57-39)59-38-33(53)30(50)19(43)10-56-38/h5-8,12,19,26,29-30,33-36,38-39,42-43,46,49-54H,9-10H2,1-4H3,(H,40,55)(H,44,45)/t12-,19-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
CIMMDJKHFTZVAC-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-(dimethylamino)-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

826.2433 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.25058 279.6
[M+Na]+ 849.23252 282.8
[M-H]- 825.23602 278.5
[M+NH4]+ 844.27712 281.9
[M+K]+ 865.20646 278.6
[M+H-H2O]+ 809.24056 272.1
[M+HCOO]- 871.24150 282.9
[M+CH3COO]- 885.25715 285.7
[M+Na-2H]- 847.21797 307.6
[M]+ 826.24275 298.0
[M]- 826.24385 298.0
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.