CID 3074611

Hmr-1826

Structural Information

Molecular Formula
C41H44N2O21
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)OCC6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[N+](=O)[O-])O
InChI
InChI=1S/C41H44N2O21/c1-15-31(47)19(42-40(55)60-14-16-6-7-21(20(8-16)43(57)58)63-39-38(54)37(53)34(50)24(12-44)64-39)9-26(61-15)62-23-11-41(56,25(46)13-45)10-18-28(23)36(52)30-29(33(18)49)32(48)17-4-3-5-22(59-2)27(17)35(30)51/h3-8,15,19,23-24,26,31,34,37-39,44-45,47,49-50,52-54,56H,9-14H2,1-2H3,(H,42,55)/t15-,19-,23-,24+,26-,31+,34+,37-,38+,39+,41-/m0/s1
InChIKey
OMFTUPWGMZJWDV-YZUCLQJOSA-N
Compound name
[3-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

0
Patents

900.24365 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.25093 276.8
[M+Na]+ 923.23287 280.0
[M-H]- 899.23637 278.1
[M+NH4]+ 918.27747 280.2
[M+K]+ 939.20681 275.0
[M+H-H2O]+ 883.24091 269.5
[M+HCOO]- 945.24185 281.2
[M+CH3COO]- 959.25750 284.1
[M+Na-2H]- 921.21832 312.6
[M]+ 900.24310 303.6
[M]- 900.24420 303.6
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

patents stripe