CID 457701

2-[[(5s,6s)-5-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-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
C45H52N2O22
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)OC8C(C(C(CO8)O)O)O)NC
InChI
InChI=1S/C45H52N2O22/c1-12-6-19-26(34(56)23(12)41(60)47-13(2)42(61)62)25-17(9-18-27(35(25)57)30(52)16-7-15(63-5)8-20(48)24(16)29(18)51)31(53)38(19)67-44-37(59)39(28(46-4)14(3)66-44)68-45-40(33(55)22(50)11-65-45)69-43-36(58)32(54)21(49)10-64-43/h6-9,13-14,21-22,28,31-33,36-40,43-46,48-50,53-59H,10-11H2,1-5H3,(H,47,60)(H,61,62)/t13?,14?,21?,22?,28?,31-,32?,33?,36?,37?,38-,39?,40?,43?,44?,45?/m0/s1
InChIKey
PFKKFJXUCPBENH-NOIXJOCLSA-N
Compound name
2-[[(5S,6S)-5-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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

972.30115 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.30843 304.2
[M+Na]+ 995.29037 306.8
[M-H]- 971.29387 303.9
[M+NH4]+ 990.33497 306.5
[M+K]+ 1011.2643 303.7
[M+H-H2O]+ 955.29841 299.6
[M+HCOO]- 1017.2994 306.8
[M+CH3COO]- 1031.3150 309.1
[M+Na-2H]- 993.27582 334.0
[M]+ 972.30060 320.5
[M]- 972.30170 320.5
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.