CID 457135

2-({(5s,6s)-5-[5-({[4-(carboxymethyl)phenyl]methyl}methylamino)-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
C49H52N2O20
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)CC8=CC=C(C=C8)CC(=O)O
InChI
InChI=1S/C49H52N2O20/c1-17-10-26-33(40(60)30(17)46(64)50-18(2)47(65)66)32-24(14-25-34(41(32)61)37(57)23-12-22(67-5)13-27(52)31(23)36(25)56)38(58)44(26)70-49-43(63)45(71-48-42(62)39(59)28(53)16-68-48)35(19(3)69-49)51(4)15-21-8-6-20(7-9-21)11-29(54)55/h6-10,12-14,18-19,28,35,38-39,42-45,48-49,52-53,58-63H,11,15-16H2,1-5H3,(H,50,64)(H,54,55)(H,65,66)/t18?,19?,28?,35?,38-,39?,42?,43?,44-,45?,48?,49?/m0/s1
InChIKey
UEGRHBXZCISIEI-IPCXCMHQSA-N
Compound name
2-[[(5S,6S)-5-[5-[[4-(carboxymethyl)phenyl]methyl-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

988.31134 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.31862 310.3
[M+Na]+ 1011.3006 314.3
[M-H]- 987.30406 312.7
[M+NH4]+ 1006.3452 313.6
[M+K]+ 1027.2745 307.5
[M+H-H2O]+ 971.30860 300.8
[M+HCOO]- 1033.3095 313.7
[M+CH3COO]- 1047.3252 315.8
[M+Na-2H]- 1009.2860 339.7
[M]+ 988.31079 334.6
[M]- 988.31189 334.6
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.