CID 5480377

152880-68-7

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)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C39H42N2O18/c1-10-5-17-23(30(49)20(10)36(53)41-11(2)37(54)55)22-15(8-16-24(31(22)50)27(46)14-6-13(42)7-18(43)21(14)26(16)45)28(47)34(17)58-39-33(52)35(25(40-4)12(3)57-39)59-38-32(51)29(48)19(44)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-40,42-44,47-52H,9H2,1-4H3,(H,41,53)(H,54,55)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
InChIKey
GBZNIWILHINQHF-NUVDETJMSA-N
Compound name
(2R)-2-[[(5S,6S)-1,6,9,11,14-pentahydroxy-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-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

826.2433 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.25058 277.9
[M+Na]+ 849.23252 281.1
[M-H]- 825.23602 276.8
[M+NH4]+ 844.27712 280.3
[M+K]+ 865.20646 277.5
[M+H-H2O]+ 809.24056 270.4
[M+HCOO]- 871.24150 281.2
[M+CH3COO]- 885.25715 284.1
[M+Na-2H]- 847.21797 306.1
[M]+ 826.24275 296.1
[M]- 826.24385 296.1
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.