CID 457145

2-[[(5s,6s)-5-[5-[[2-(dimethylamino)acetyl]-methyl-amino]-3-hydroxy-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-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
C44H51N3O19
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)N(C)C(=O)CN(C)C
InChI
InChI=1S/C44H51N3O19/c1-14-8-21-28(35(55)25(14)41(59)45-15(2)42(60)61)27-19(11-20-29(36(27)56)32(52)18-9-17(62-7)10-22(48)26(18)31(20)51)33(53)39(21)65-44-38(58)40(66-43-37(57)34(54)23(49)13-63-43)30(16(3)64-44)47(6)24(50)12-46(4)5/h8-11,15-16,23,30,33-34,37-40,43-44,48-49,53-58H,12-13H2,1-7H3,(H,45,59)(H,60,61)/t15?,16?,23?,30?,33-,34?,37?,38?,39-,40?,43?,44?/m0/s1
InChIKey
WNHPGVRBMREDSK-RJHZTHGFSA-N
Compound name
2-[[(5S,6S)-5-[5-[[2-(dimethylamino)acetyl]-methylamino]-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

925.3117 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.31898 305.0
[M+Na]+ 948.30092 306.8
[M-H]- 924.30442 306.8
[M+NH4]+ 943.34552 307.6
[M+K]+ 964.27486 301.7
[M+H-H2O]+ 908.30896 295.7
[M+HCOO]- 970.30990 307.9
[M+CH3COO]- 984.32555 310.1
[M+Na-2H]- 946.28637 336.3
[M]+ 925.31115 328.1
[M]- 925.31225 328.1
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.