CID 457149

2-({(5s,6s)-5-[5-carbonylamino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyperhydro-2h-pyran-2-yloxy)perhydro-2h-pyran-2-yloxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[3,4-a]naphthacen-2-yl}carbonylamino)propanoic acid

Structural Information

Molecular Formula
C40H42N2O19
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC=O
InChI
InChI=1S/C40H42N2O19/c1-11-5-18-24(31(50)21(11)37(54)42-12(2)38(55)56)23-16(8-17-25(32(23)51)28(47)15-6-14(57-4)7-19(44)22(15)27(17)46)29(48)35(18)60-40-34(53)36(26(41-10-43)13(3)59-40)61-39-33(52)30(49)20(45)9-58-39/h5-8,10,12-13,20,26,29-30,33-36,39-40,44-45,48-53H,9H2,1-4H3,(H,41,43)(H,42,54)(H,55,56)/t12?,13?,20?,26?,29-,30?,33?,34?,35-,36?,39?,40?/m0/s1
InChIKey
WDILHPPGCZXBGE-XZXZSSMPSA-N
Compound name
2-[[(5S,6S)-5-[5-formamido-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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

854.23816 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.24544 283.6
[M+Na]+ 877.22738 286.4
[M-H]- 853.23088 282.7
[M+NH4]+ 872.27198 285.8
[M+K]+ 893.20132 282.1
[M+H-H2O]+ 837.23542 276.0
[M+HCOO]- 899.23636 286.6
[M+CH3COO]- 913.25201 289.4
[M+Na-2H]- 875.21283 311.3
[M]+ 854.23761 301.0
[M]- 854.23871 301.0
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

No patent data available for this compound.