CID 135483881

Nsc226986

Structural Information

Molecular Formula
C46H52N4O14
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(=O)C6=CC=CC=C6NC5=O)/C
InChI
InChI=1S/C46H52N4O14/c1-20-13-12-14-21(2)43(58)49-34-28(19-47-50-44(59)27-15-10-11-16-29(27)48-45(50)60)38(55)31-32(39(34)56)37(54)25(6)41-33(31)42(57)46(8,64-41)62-18-17-30(61-9)22(3)40(63-26(7)51)24(5)36(53)23(4)35(20)52/h10-20,22-24,30,35-36,40,52-56H,1-9H3,(H,48,60)(H,49,58)/b13-12+,18-17+,21-14-,47-19+/t20-,22+,23+,24+,30-,35-,36+,40+,46-/m0/s1
InChIKey
VAKJZXPHKHNPJX-IODHTYDESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(2,4-dioxo-1H-quinazolin-3-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

884.348 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.35528 279.0
[M+Na]+ 907.33722 286.7
[M-H]- 883.34072 274.9
[M+NH4]+ 902.38182 280.3
[M+K]+ 923.31116 270.8
[M+H-H2O]+ 867.34526 265.2
[M+HCOO]- 929.34620 281.3
[M+CH3COO]- 943.36185 283.6
[M+Na-2H]- 905.32267 280.4
[M]+ 884.34745 295.3
[M]- 884.34855 295.3
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.