CID 461576

(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]-3-hydroxy-propanoic acid

Structural Information

Molecular Formula
C41H46N2O22S
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](CO)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/C41H46N2O22S/c1-11-5-17-24(31(51)21(11)38(55)43-18(9-44)39(56)57)23-15(8-16-25(32(23)52)28(48)14-6-13(61-4)7-19(46)22(14)27(16)47)29(49)35(17)64-40-33(53)36(26(42-3)12(2)62-40)65-41-34(54)37(66(58,59)60)30(50)20(10-45)63-41/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-54H,9-10H2,1-4H3,(H,43,55)(H,56,57)(H,58,59,60)/t12-,18-,20-,26+,29+,30-,33-,34-,35+,36+,37+,40+,41+/m1/s1
InChIKey
MQZAUPZFCCVIFR-GVIWZBKTSA-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]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

950.2263 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.23358 297.4
[M+Na]+ 973.21552 301.9
[M-H]- 949.21902 298.4
[M+NH4]+ 968.26012 300.4
[M+K]+ 989.18946 296.0
[M+H-H2O]+ 933.22356 291.1
[M+HCOO]- 995.22450 300.9
[M+CH3COO]- 1009.2402 303.3
[M+Na-2H]- 971.20097 325.1
[M]+ 950.22575 316.0
[M]- 950.22685 316.0
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.