CID 135483849

Nsc184739

Structural Information

Molecular Formula
C48H60N8O16
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/NC5=NC6=C(N=CN=C6N5[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)O)N)/C
InChI
InChI=1S/C48H60N8O16/c1-18-11-10-12-19(2)45(67)53-31-25(15-52-55-47-54-32-43(49)50-17-51-44(32)56(47)46-39(65)37(63)27(16-57)71-46)36(62)28-29(38(31)64)35(61)23(6)41-30(28)42(66)48(8,72-41)69-14-13-26(68-9)20(3)40(70-24(7)58)22(5)34(60)21(4)33(18)59/h10-15,17-18,20-22,26-27,33-34,37,39-40,46,57,59-65H,16H2,1-9H3,(H,53,67)(H,54,55)(H2,49,50,51)/b11-10+,14-13+,19-12-,52-15+/t18-,20+,21+,22+,26-,27+,33-,34+,37+,39+,40+,46+,48-/m0/s1
InChIKey
KYZZGTPQSUIFAR-WHMUFDSXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinylidene]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

1004.4127 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.4200 279.7
[M+Na]+ 1027.4019 286.9
[M-H]- 1003.4054 274.3
[M+NH4]+ 1022.4465 280.9
[M+K]+ 1043.3759 278.5
[M+H-H2O]+ 987.40996 267.9
[M+HCOO]- 1049.4109 281.5
[M+CH3COO]- 1063.4266 283.6
[M+Na-2H]- 1025.3874 279.5
[M]+ 1004.4122 294.2
[M]- 1004.4132 294.2
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.