CID 461699

153619-39-7

Structural Information

Molecular Formula
C39H40N2O20
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)OCC(=O)N)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C39H40N2O20/c1-10-3-16-24(31(52)21(10)37(56)41-7-20(45)46)23-14(6-15-25(32(23)53)28(49)13-4-12(57-9-19(40)44)5-17(42)22(13)27(15)48)29(50)35(16)60-39-34(55)36(26(47)11(2)59-39)61-38-33(54)30(51)18(43)8-58-38/h3-6,11,18,26,29-30,33-36,38-39,42-43,47,50-55H,7-9H2,1-2H3,(H2,40,44)(H,41,56)(H,45,46)/t11-,18-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
XSNMEHNJCANNHC-VXZZRRSRSA-N
Compound name
2-[[(5S,6S)-11-(2-amino-2-oxoethoxy)-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

856.21747 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.22475 281.0
[M+Na]+ 879.20669 283.5
[M-H]- 855.21019 279.9
[M+NH4]+ 874.25129 283.0
[M+K]+ 895.18063 280.2
[M+H-H2O]+ 839.21473 273.6
[M+HCOO]- 901.21567 283.9
[M+CH3COO]- 915.23132 286.7
[M+Na-2H]- 877.19214 308.6
[M]+ 856.21692 297.0
[M]- 856.21802 297.0
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.