CID 461575

Bms 181532

Structural Information

Molecular Formula
C34H33NO16
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)N[C@H](CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)O
InChI
InChI=1S/C34H33NO16/c1-9-4-15-21(27(42)18(9)32(46)35-16(8-36)33(47)48)20-13(26(41)31(15)51-34-30(45)29(44)23(38)10(2)50-34)7-14-22(28(20)43)25(40)12-5-11(49-3)6-17(37)19(12)24(14)39/h4-7,10,16,23,26,29-31,34,36-38,41-45H,8H2,1-3H3,(H,35,46)(H,47,48)/t10-,16-,23+,26+,29+,30-,31+,34+/m1/s1
InChIKey
BAPLCDADJPBLHC-FVWPOHCESA-N
Compound name
(2R)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.17993 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.18721 254.9
[M+Na]+ 734.16915 259.1
[M-H]- 710.17265 253.5
[M+NH4]+ 729.21375 257.3
[M+K]+ 750.14309 253.1
[M+H-H2O]+ 694.17719 245.0
[M+HCOO]- 756.17813 258.8
[M+CH3COO]- 770.19378 262.3
[M+Na-2H]- 732.15460 279.2
[M]+ 711.17938 272.4
[M]- 711.18048 272.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.