CID 461703

153619-43-3

Structural Information

Molecular Formula
C38H38N2O19
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)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)C(=O)N)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C38H38N2O19/c1-9-3-15-22(29(50)19(9)36(55)40-7-18(43)44)21-13(6-14-23(30(21)51)26(47)12-4-11(35(39)54)5-16(41)20(12)25(14)46)27(48)33(15)58-38-32(53)34(24(45)10(2)57-38)59-37-31(52)28(49)17(42)8-56-37/h3-6,10,17,24,27-28,31-34,37-38,41-42,45,48-53H,7-8H2,1-2H3,(H2,39,54)(H,40,55)(H,43,44)/t10-,17-,24+,27+,28+,31-,32-,33+,34+,37+,38+/m1/s1
InChIKey
LOTMZKBDTBGHAJ-MGGSYARVSA-N
Compound name
2-[[(5S,6S)-11-carbamoyl-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.20685 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.21413 275.7
[M+Na]+ 849.19607 278.5
[M-H]- 825.19957 274.6
[M+NH4]+ 844.24067 277.9
[M+K]+ 865.17001 275.4
[M+H-H2O]+ 809.20411 268.3
[M+HCOO]- 871.20505 278.9
[M+CH3COO]- 885.22070 281.8
[M+Na-2H]- 847.18152 303.5
[M]+ 826.20630 292.8
[M]- 826.20740 292.8
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.