CID 5480372

(2r)-2-[[(5s,6s)-5-[(2s,3r,4s,5s,6r)-4-[(2r,3s,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfo-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C41H46N2O21S
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]([C@H](O7)CO)O)S(=O)(=O)O)O)NC
InChI
InChI=1S/C41H46N2O21S/c1-11-6-18-24(31(50)21(11)38(54)43-12(2)39(55)56)23-16(9-17-25(32(23)51)28(47)15-7-14(60-5)8-19(45)22(15)27(17)46)29(48)35(18)63-40-33(52)36(26(42-4)13(3)61-40)64-41-34(53)37(65(57,58)59)30(49)20(10-44)62-41/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-53H,10H2,1-5H3,(H,43,54)(H,55,56)(H,57,58,59)/t12-,13-,20-,26+,29+,30-,33-,34-,35+,36+,37+,40+,41+/m1/s1
InChIKey
LZPMUWGDCHKFSW-BFYQUHCHSA-N
Compound name
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-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

934.2314 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.23868 295.8
[M+Na]+ 957.22062 300.6
[M-H]- 933.22412 296.8
[M+NH4]+ 952.26522 299.0
[M+K]+ 973.19456 294.2
[M+H-H2O]+ 917.22866 289.4
[M+HCOO]- 979.22960 299.5
[M+CH3COO]- 993.24525 302.0
[M+Na-2H]- 955.20607 323.6
[M]+ 934.23085 315.9
[M]- 934.23195 315.9
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.