CID 135483882

Nsc179500

Structural Information

Molecular Formula
C48H58N6O17
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/N5C=NC6=C(C5=O)N=CN6[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)O)/C
InChI
InChI=1S/C48H58N6O17/c1-19-11-10-12-20(2)45(65)52-32-26(15-51-54-18-50-44-33(46(54)66)49-17-53(44)47-40(63)38(61)28(16-55)70-47)37(60)29-30(39(32)62)36(59)24(6)42-31(29)43(64)48(8,71-42)68-14-13-27(67-9)21(3)41(69-25(7)56)23(5)35(58)22(4)34(19)57/h10-15,17-19,21-23,27-28,34-35,38,40-41,47,55,57-63H,16H2,1-9H3,(H,52,65)/b11-10+,14-13+,20-12-,51-15+/t19-,21+,22+,23+,27-,28+,34-,35+,38+,40+,41+,47+,48-/m0/s1
InChIKey
SUSHPBOFGLYMMN-KWLOWMCDSA-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]-6-oxopurin-1-yl]iminomethyl]-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

990.38586 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.39314 276.8
[M+Na]+ 1013.3751 284.4
[M-H]- 989.37858 272.1
[M+NH4]+ 1008.4197 278.0
[M+K]+ 1029.3490 273.8
[M+H-H2O]+ 973.38312 265.4
[M+HCOO]- 1035.3841 278.8
[M+CH3COO]- 1049.3997 281.1
[M+Na-2H]- 1011.3605 273.3
[M]+ 990.38531 289.8
[M]- 990.38641 289.8
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.