CID 457138

2-[((5s,6s)-5-{5-[bis(carboxymethyl)amino]-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
C43H46N2O22
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(CC(=O)O)CC(=O)O
InChI
InChI=1S/C43H46N2O22/c1-12-5-19-27(34(56)24(12)40(60)44-13(2)41(61)62)26-17(8-18-28(35(26)57)31(53)16-6-15(63-4)7-20(46)25(16)30(18)52)32(54)38(19)66-43-37(59)39(67-42-36(58)33(55)21(47)11-64-42)29(14(3)65-43)45(9-22(48)49)10-23(50)51/h5-8,13-14,21,29,32-33,36-39,42-43,46-47,54-59H,9-11H2,1-4H3,(H,44,60)(H,48,49)(H,50,51)(H,61,62)/t13?,14?,21?,29?,32-,33?,36?,37?,38-,39?,42?,43?/m0/s1
InChIKey
TUUDQEBCQLSQEJ-FEGFUELPSA-N
Compound name
2-[[(5S,6S)-5-[5-[bis(carboxymethyl)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

942.2542 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.26148 300.9
[M+Na]+ 965.24342 302.1
[M-H]- 941.24692 302.9
[M+NH4]+ 960.28802 303.2
[M+K]+ 981.21736 297.4
[M+H-H2O]+ 925.25146 292.3
[M+HCOO]- 987.25240 303.5
[M+CH3COO]- 1001.2681 305.8
[M+Na-2H]- 963.22887 330.0
[M]+ 942.25365 319.5
[M]- 942.25475 319.5
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.