CID 5464364

(2r)-2-[[(5s,6r)-1,6,9,14-tetrahydroxy-5-[(2r,3r,4s,5s,6s)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2s,3r,4s,5s)-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]propanoic acid

Structural Information

Molecular Formula
C40H44N2O18
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)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)NC
InChI
InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/t12-,13+,20+,26+,29-,30+,33-,34-,35+,36+,39+,40-/m1/s1
InChIKey
WPICPWIIIBCXCV-YCVGMXLESA-N
Compound name
(2R)-2-[[(5S,6R)-1,6,9,14-tetrahydroxy-5-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5S)-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

73
References

237
Patents

840.2589 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.26618 282.2
[M+Na]+ 863.24812 285.4
[M-H]- 839.25162 281.2
[M+NH4]+ 858.29272 284.5
[M+K]+ 879.22206 281.1
[M+H-H2O]+ 823.25616 274.6
[M+HCOO]- 885.25710 285.4
[M+CH3COO]- 899.27275 288.2
[M+Na-2H]- 861.23357 310.3
[M]+ 840.25835 300.7
[M]- 840.25945 300.7
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

patents stripe