CID 5479153

N-acetylbenanomicin b

Structural Information

Molecular Formula
C41H44N2O19
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](C)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(=O)C
InChI
InChI=1S/C41H44N2O19/c1-11-6-19-25(32(51)22(11)38(55)42-12(2)39(56)57)24-17(9-18-26(33(24)52)29(48)16-7-15(58-5)8-20(45)23(16)28(18)47)30(49)36(19)61-41-35(54)37(27(13(3)60-41)43-14(4)44)62-40-34(53)31(50)21(46)10-59-40/h6-9,12-13,21,27,30-31,34-37,40-41,45-46,49-54H,10H2,1-5H3,(H,42,55)(H,43,44)(H,56,57)/t12-,13-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1
InChIKey
LXWQNHNXQHWUOY-ZBLODRRLSA-N
Compound name
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-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

14
Patents

868.25385 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.26113 279.2
[M+Na]+ 891.24307 281.8
[M+NH4]+ 886.28767 282.0
[M+K]+ 907.21701 286.4
[M-H]- 867.24657 277.0
[M+Na-2H]- 889.22852 303.7
[M]+ 868.25330 280.6
[M]- 868.25440 280.6
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

patents stripe