CID 461675

148677-04-7

Structural Information

Molecular Formula
C43H51N5O18
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C43H51N5O18/c1-13-8-19-26(33(55)23(13)39(59)48-20(40(60)61)6-5-7-47-43(44)45)25-17(11-18-27(34(25)56)30(52)16-9-15(62-4)10-21(49)24(16)29(18)51)31(53)37(19)65-42-36(58)38(28(46-3)14(2)64-42)66-41-35(57)32(54)22(50)12-63-41/h8-11,14,20,22,28,31-32,35-38,41-42,46,49-50,53-58H,5-7,12H2,1-4H3,(H,48,59)(H,60,61)(H4,44,45,47)/t14-,20-,22-,28+,31+,32+,35-,36-,37+,38+,41+,42+/m1/s1
InChIKey
VDNRWGOVPNOSKV-FXGGBIMSSA-N
Compound name
(2R)-5-(diaminomethylideneamino)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

925.32294 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.33022 298.3
[M+Na]+ 948.31216 299.7
[M-H]- 924.31566 297.9
[M+NH4]+ 943.35676 300.5
[M+K]+ 964.28610 299.3
[M+H-H2O]+ 908.32020 289.2
[M+HCOO]- 970.32114 300.7
[M+CH3COO]- 984.33679 303.0
[M+Na-2H]- 946.29761 332.4
[M]+ 925.32239 318.9
[M]- 925.32349 318.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.