CID 135483837

Nsc239380

Structural Information

Molecular Formula
C50H64N4O13
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/N5CCN(CC5)CC6=CC(=CC=C6)OC)/C
InChI
InChI=1S/C50H64N4O13/c1-26-13-11-14-27(2)49(62)52-40-35(24-51-54-20-18-53(19-21-54)25-33-15-12-16-34(23-33)63-9)44(59)37-38(45(40)60)43(58)31(6)47-39(37)48(61)50(8,67-47)65-22-17-36(64-10)28(3)46(66-32(7)55)30(5)42(57)29(4)41(26)56/h11-17,22-24,26,28-30,36,41-42,46,56-60H,18-21,25H2,1-10H3,(H,52,62)/b13-11+,22-17+,27-14-,51-24+/t26-,28+,29+,30+,36-,41-,42+,46+,50-/m0/s1
InChIKey
QNSNDBQQLXTTTN-QQNWTJQCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]iminomethyl]-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

928.44696 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.45424 291.6
[M+Na]+ 951.43618 298.1
[M-H]- 927.43968 286.2
[M+NH4]+ 946.48078 292.0
[M+K]+ 967.41012 282.2
[M+H-H2O]+ 911.44422 275.7
[M+HCOO]- 973.44516 292.7
[M+CH3COO]- 987.46081 294.8
[M+Na-2H]- 949.42163 293.4
[M]+ 928.44641 305.5
[M]- 928.44751 305.5
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.