CID 456407

128162-62-9

Structural Information

Molecular Formula
C39H42N2O19
SMILES
CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)NC)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)C(=O)C7=C(C4=O)C=C(C=C7O)OC)O)C(=C1C(=O)NCC(=O)O)O
InChI
InChI=1S/C39H42N2O19/c1-11-4-16-24(31(51)21(11)37(55)41-8-20(45)46)23-14(7-15-25(32(23)52)28(48)13-5-12(56-3)6-17(43)22(13)27(15)47)29(49)35(16)59-39-34(54)36(26(40-2)19(9-42)58-39)60-38-33(53)30(50)18(44)10-57-38/h4-7,18-19,26,29-30,33-36,38-40,42-44,49-54H,8-10H2,1-3H3,(H,41,55)(H,45,46)/t18-,19-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
LLWHVGMGXRFQFH-PHMCRVAQSA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-(hydroxymethyl)-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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

842.23816 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.24544 279.0
[M+Na]+ 865.22738 282.1
[M-H]- 841.23088 277.0
[M+NH4]+ 860.27198 281.0
[M+K]+ 881.20132 278.7
[M+H-H2O]+ 825.23542 272.0
[M+HCOO]- 887.23636 281.9
[M+CH3COO]- 901.25201 284.8
[M+Na-2H]- 863.21283 306.3
[M]+ 842.23761 294.4
[M]- 842.23871 294.4
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.