CID 135483872

Nsc181487

Structural Information

Molecular Formula
C49H61N7O16
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N(C)C5=NC=NC6=C5N=CN6[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)O)/C
InChI
InChI=1S/C49H61N7O16/c1-20-12-11-13-21(2)47(67)54-33-27(16-53-55(9)45-34-46(51-18-50-45)56(19-52-34)48-41(65)39(63)29(17-57)71-48)38(62)30-31(40(33)64)37(61)25(6)43-32(30)44(66)49(8,72-43)69-15-14-28(68-10)22(3)42(70-26(7)58)24(5)36(60)23(4)35(20)59/h11-16,18-20,22-24,28-29,35-36,39,41-42,48,57,59-65H,17H2,1-10H3,(H,54,67)/b12-11+,15-14+,21-13-,53-16+/t20-,22+,23+,24+,28-,29+,35-,36+,39+,41+,42+,48+,49-/m0/s1
InChIKey
INGHILAXIYAUJS-YZSOSLCASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-methylhydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1003.4175 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.4248 279.4
[M+Na]+ 1026.4067 286.7
[M-H]- 1002.4102 274.9
[M+NH4]+ 1021.4513 280.7
[M+K]+ 1042.3807 276.7
[M+H-H2O]+ 986.41476 267.3
[M+HCOO]- 1048.4157 281.4
[M+CH3COO]- 1062.4314 283.5
[M+Na-2H]- 1024.3922 278.0
[M]+ 1003.4170 294.8
[M]- 1003.4180 294.8
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.