CID 457148

2-({(5s,6s)-5-[5-(2-amino-n-methylpropanoylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyperhydro-2h-pyran-2-yloxy)perhydro-2h-pyran-2-yloxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[3,4-a]naphthacen-2-yl}carbonylamino)propanoic acid

Structural Information

Molecular Formula
C43H49N3O19
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)C(C)N
InChI
InChI=1S/C43H49N3O19/c1-12-7-20-26(33(53)23(12)39(57)45-14(3)41(59)60)25-18(10-19-27(34(25)54)30(50)17-8-16(61-6)9-21(47)24(17)29(19)49)31(51)37(20)64-43-36(56)38(65-42-35(55)32(52)22(48)11-62-42)28(15(4)63-43)46(5)40(58)13(2)44/h7-10,13-15,22,28,31-32,35-38,42-43,47-48,51-56H,11,44H2,1-6H3,(H,45,57)(H,59,60)/t13?,14?,15?,22?,28?,31-,32?,35?,36?,37-,38?,42?,43?/m0/s1
InChIKey
NYELFNUPIOAHTJ-LUBWHPPRSA-N
Compound name
2-[[(5S,6S)-5-[5-[2-aminopropanoyl(methyl)amino]-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

911.296 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.30328 300.1
[M+Na]+ 934.28522 301.8
[M-H]- 910.28872 301.7
[M+NH4]+ 929.32982 302.7
[M+K]+ 950.25916 297.8
[M+H-H2O]+ 894.29326 290.9
[M+HCOO]- 956.29420 303.1
[M+CH3COO]- 970.30985 305.4
[M+Na-2H]- 932.27067 331.6
[M]+ 911.29545 322.9
[M]- 911.29655 322.9
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.