CID 461694

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

Structural Information

Molecular Formula
C39H42N2O17
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)O)O)O)OC7C(C(C(CO7)O)O)O)NC
InChI
InChI=1S/C39H42N2O17/c1-11-8-17-23(30(48)20(11)36(52)41-12(2)37(53)54)22-15(9-16-24(31(22)49)26(44)14-6-5-7-18(42)21(14)27(16)45)28(46)34(17)57-39-33(51)35(25(40-4)13(3)56-39)58-38-32(50)29(47)19(43)10-55-38/h5-9,12-13,19,25,28-29,32-35,38-40,42-43,46-51H,10H2,1-4H3,(H,41,52)(H,53,54)/t12?,13?,19?,25?,28-,29?,32?,33?,34-,35?,38?,39?/m0/s1
InChIKey
FNQIEFUMCLEPKG-NQXDWBDWSA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-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

810.24835 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.25563 276.0
[M+Na]+ 833.23757 279.1
[M-H]- 809.24107 274.6
[M+NH4]+ 828.28217 278.3
[M+K]+ 849.21151 275.4
[M+H-H2O]+ 793.24561 267.8
[M+HCOO]- 855.24655 279.3
[M+CH3COO]- 869.26220 282.2
[M+Na-2H]- 831.22302 303.9
[M]+ 810.24780 295.0
[M]- 810.24890 295.0
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.