CID 135483873

Nsc179498

Structural Information

Molecular Formula
C49H62N8O16
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=NN(C)C5=NC6=C(N=CN=C6N5[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)O)N)/C
InChI
InChI=1S/C49H62N8O16/c1-19-12-11-13-20(2)46(68)54-32-26(16-53-56(9)48-55-33-44(50)51-18-52-45(33)57(48)47-40(66)38(64)28(17-58)72-47)37(63)29-30(39(32)65)36(62)24(6)42-31(29)43(67)49(8,73-42)70-15-14-27(69-10)21(3)41(71-25(7)59)23(5)35(61)22(4)34(19)60/h11-16,18-19,21-23,27-28,34-35,38,40-41,47,58,60-66H,17H2,1-10H3,(H,54,68)(H2,50,51,52)/b12-11+,15-14+,20-13-,53-16?/t19-,21+,22+,23+,27-,28+,34-,35+,38+,40+,41+,47+,49-/m0/s1
InChIKey
ZRGBFMFAOZOUND-FUUJXTEASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-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

1018.4284 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.4357 282.1
[M+Na]+ 1041.4176 289.2
[M-H]- 1017.4211 277.4
[M+NH4]+ 1036.4622 283.4
[M+K]+ 1057.3916 280.2
[M+H-H2O]+ 1001.4257 270.0
[M+HCOO]- 1063.4266 283.9
[M+CH3COO]- 1077.4423 286.0
[M+Na-2H]- 1039.4031 282.5
[M]+ 1018.4279 298.1
[M]- 1018.4289 298.1
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.