CID 461702

153619-42-2

Structural Information

Molecular Formula
C38H36N2O18
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#N)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C38H36N2O18/c1-10-3-16-23(30(50)20(10)36(54)40-8-19(43)44)22-14(6-15-24(31(22)51)27(47)13-4-12(7-39)5-17(41)21(13)26(15)46)28(48)34(16)57-38-33(53)35(25(45)11(2)56-38)58-37-32(52)29(49)18(42)9-55-37/h3-6,11,18,25,28-29,32-35,37-38,41-42,45,48-53H,8-9H2,1-2H3,(H,40,54)(H,43,44)/t11-,18-,25+,28+,29+,32-,33-,34+,35+,37+,38+/m1/s1
InChIKey
PTGNCZMUWOFXCT-FPDYCEOPSA-N
Compound name
2-[[(5S,6S)-11-cyano-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

808.1963 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.20358 286.9
[M+Na]+ 831.18552 288.8
[M-H]- 807.18902 279.5
[M+NH4]+ 826.23012 286.9
[M+K]+ 847.15946 284.5
[M+H-H2O]+ 791.19356 278.5
[M+HCOO]- 853.19450 287.7
[M+CH3COO]- 867.21015 290.2
[M+Na-2H]- 829.17097 308.7
[M]+ 808.19575 299.7
[M]- 808.19685 299.7
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.