CID 457144

2-({(5s,6s)-5-[5-(3-carboxy-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
C44H48N2O21
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)CCC(=O)O
InChI
InChI=1S/C44H48N2O21/c1-13-8-20-28(35(56)25(13)41(60)45-14(2)42(61)62)27-18(11-19-29(36(27)57)32(53)17-9-16(63-5)10-21(47)26(17)31(19)52)33(54)39(20)66-44-38(59)40(67-43-37(58)34(55)22(48)12-64-43)30(15(3)65-44)46(4)23(49)6-7-24(50)51/h8-11,14-15,22,30,33-34,37-40,43-44,47-48,54-59H,6-7,12H2,1-5H3,(H,45,60)(H,50,51)(H,61,62)/t14?,15?,22?,30?,33-,34?,37?,38?,39-,40?,43?,44?/m0/s1
InChIKey
IGTNWRYTCTXOIH-QLFXMGIISA-N
Compound name
4-[[6-[[(5S,6S)-2-(1-carboxyethylcarbamoyl)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]-methylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

940.27496 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.28224 302.3
[M+Na]+ 963.26418 303.8
[M-H]- 939.26768 304.2
[M+NH4]+ 958.30878 304.6
[M+K]+ 979.23812 298.4
[M+H-H2O]+ 923.27222 293.4
[M+HCOO]- 985.27316 305.0
[M+CH3COO]- 999.28881 307.3
[M+Na-2H]- 961.24963 331.5
[M]+ 940.27441 322.3
[M]- 940.27551 322.3
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.