CID 457705

2-({1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-5-[4-methyl-3-oxo-9-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-2,6-dioxa-4-aza-bicyclo[3.3.1]non-8-yloxy]-8,13-dioxo-5,6,8,13-tetrahydro-benzo[a]naphthacene-2-carbonyl}-amino)-propionic acid

Structural Information

Molecular Formula
C40H40N2O19
SMILES
CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2OC5COC6C(C5OC(=O)N6C)OC7C(C(C(CO7)O)O)O)O)C(=O)C8=C(C4=O)C=C(C=C8O)OC)O)C(=C1C(=O)NC(C)C(=O)O)O
InChI
InChI=1S/C40H40N2O19/c1-11-5-17-24(30(49)21(11)36(52)41-12(2)38(53)54)23-15(8-16-25(31(23)50)27(46)14-6-13(56-4)7-18(43)22(14)26(16)45)28(47)33(17)59-20-10-57-37-35(34(20)61-40(55)42(37)3)60-39-32(51)29(48)19(44)9-58-39/h5-8,12,19-20,28-29,32-35,37,39,43-44,47-51H,9-10H2,1-4H3,(H,41,52)(H,53,54)/t12?,19?,20?,28-,29?,32?,33-,34?,35?,37?,39?/m0/s1
InChIKey
DSTVJZNIDFVQRF-KNWBZWMOSA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-5-[[4-methyl-3-oxo-9-(3,4,5-trihydroxyoxan-2-yl)oxy-2,6-dioxa-4-azabicyclo[3.3.1]nonan-8-yl]oxy]-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

852.22253 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.22981 279.8
[M+Na]+ 875.21175 281.4
[M-H]- 851.21525 276.5
[M+NH4]+ 870.25635 281.2
[M+K]+ 891.18569 277.1
[M+H-H2O]+ 835.21979 275.1
[M+HCOO]- 897.22073 282.1
[M+CH3COO]- 911.23638 285.0
[M+Na-2H]- 873.19720 302.6
[M]+ 852.22198 296.4
[M]- 852.22308 296.4
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.