CID 5480306

2-[[(2r)-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-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoyl]amino]acetic acid

Structural Information

Molecular Formula
C42H47N3O19
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)NCC(=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
InChI
InChI=1S/C42H47N3O19/c1-12-6-19-26(33(54)23(12)40(59)45-13(2)39(58)44-10-22(48)49)25-17(9-18-27(34(25)55)30(51)16-7-15(60-5)8-20(46)24(16)29(18)50)31(52)37(19)63-42-36(57)38(28(43-4)14(3)62-42)64-41-35(56)32(53)21(47)11-61-41/h6-9,13-14,21,28,31-32,35-38,41-43,46-47,52-57H,10-11H2,1-5H3,(H,44,58)(H,45,59)(H,48,49)/t13-,14?,21?,28?,31+,32?,35?,36?,37+,38?,41?,42?/m1/s1
InChIKey
YRQCMPBYMSVQBS-DMTUABJASA-N
Compound name
2-[[(2R)-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-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

897.2804 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.28768 293.6
[M+Na]+ 920.26962 295.7
[M-H]- 896.27312 293.5
[M+NH4]+ 915.31422 295.8
[M+K]+ 936.24356 292.4
[M+H-H2O]+ 880.27766 285.2
[M+HCOO]- 942.27860 296.3
[M+CH3COO]- 956.29425 298.8
[M+Na-2H]- 918.25507 323.8
[M]+ 897.27985 312.8
[M]- 897.28095 312.8
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.