CID 461671

148677-00-3

Structural Information

Molecular Formula
C41H46N2O18
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)NC(C)(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C41H46N2O18/c1-12-7-18-24(31(50)21(12)37(54)43-41(3,4)40(55)56)23-16(10-17-25(32(23)51)28(47)15-8-14(57-6)9-19(44)22(15)27(17)46)29(48)35(18)60-39-34(53)36(26(42-5)13(2)59-39)61-38-33(52)30(49)20(45)11-58-38/h7-10,13,20,26,29-30,33-36,38-39,42,44-45,48-53H,11H2,1-6H3,(H,43,54)(H,55,56)/t13-,20-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
MPVQNYCHQJJGIF-CLTGSWEDSA-N
Compound name
2-methyl-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.27454 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.28182 283.3
[M+Na]+ 877.26376 287.3
[M-H]- 853.26726 282.2
[M+NH4]+ 872.30836 285.7
[M+K]+ 893.23770 282.1
[M+H-H2O]+ 837.27180 275.7
[M+HCOO]- 899.27274 286.6
[M+CH3COO]- 913.28839 289.4
[M+Na-2H]- 875.24921 310.9
[M]+ 854.27399 300.4
[M]- 854.27509 300.4
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.