CID 461686

148677-10-5

Structural Information

Molecular Formula
C39H45N3O16
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)NCCN)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/C39H45N3O16/c1-12-7-18-24(31(49)21(12)37(53)42-6-5-40)23-16(10-17-25(32(23)50)28(46)15-8-14(54-4)9-19(43)22(15)27(17)45)29(47)35(18)57-39-34(52)36(26(41-3)13(2)56-39)58-38-33(51)30(48)20(44)11-55-38/h7-10,13,20,26,29-30,33-36,38-39,41,43-44,47-52H,5-6,11,40H2,1-4H3,(H,42,53)/t13-,20-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
XNXUJRWFYRYOFM-CLTGSWEDSA-N
Compound name
(5S,6S)-N-(2-aminoethyl)-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.27997 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.28725 275.8
[M+Na]+ 834.26919 279.6
[M-H]- 810.27269 272.7
[M+NH4]+ 829.31379 278.0
[M+K]+ 850.24313 277.1
[M+H-H2O]+ 794.27723 268.5
[M+HCOO]- 856.27817 278.9
[M+CH3COO]- 870.29382 281.9
[M+Na-2H]- 832.25464 304.9
[M]+ 811.27942 293.5
[M]- 811.28052 293.5
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.