CID 461681

148677-07-0

Structural Information

Molecular Formula
C39H42N6O16
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)NCC6=NNN=N6)C)O)C(=O)C7=C(C4=O)C(=CC(=C7)OC)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)NC
InChI
InChI=1S/C39H42N6O16/c1-11-5-17-24(31(52)21(11)37(56)41-9-20-42-44-45-43-20)23-15(8-16-25(32(23)53)28(49)14-6-13(57-4)7-18(46)22(14)27(16)48)29(50)35(17)60-39-34(55)36(26(40-3)12(2)59-39)61-38-33(54)30(51)19(47)10-58-38/h5-8,12,19,26,29-30,33-36,38-40,46-47,50-55H,9-10H2,1-4H3,(H,41,56)(H,42,43,44,45)/t12-,19-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
NWCNVWPHFJYQDG-PCAYTWTGSA-N
Compound name
(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-N-(2H-tetrazol-5-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.26575 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.27303 269.6
[M+Na]+ 873.25497 273.5
[M-H]- 849.25847 262.4
[M+NH4]+ 868.29957 270.2
[M+K]+ 889.22891 269.0
[M+H-H2O]+ 833.26301 259.9
[M+HCOO]- 895.26395 271.2
[M+CH3COO]- 909.27960 274.2
[M+Na-2H]- 871.24042 283.5
[M]+ 850.26520 284.6
[M]- 850.26630 284.6
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.