CID 135443612

Nsc 184736

Structural Information

Molecular Formula
C52H65N5O12
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(CN(CC5C)CC6=CC=C(C=C6)C#N)C)/C
InChI
InChI=1S/C52H65N5O12/c1-26-13-12-14-27(2)51(65)55-42-37(22-54-57-28(3)23-56(24-29(57)4)25-36-17-15-35(21-53)16-18-36)46(62)39-40(47(42)63)45(61)33(8)49-41(39)50(64)52(10,69-49)67-20-19-38(66-11)30(5)48(68-34(9)58)32(7)44(60)31(6)43(26)59/h12-20,22,26,28-32,38,43-44,48,59-63H,23-25H2,1-11H3,(H,55,65)/b13-12+,20-19+,27-14-,54-22+/t26-,28?,29?,30+,31+,32+,38-,43-,44+,48+,52-/m0/s1
InChIKey
VIEZZGHBQDFAGT-CTLQZCGTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[(4-cyanophenyl)methyl]-2,6-dimethylpiperazin-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

951.46295 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.47023 306.7
[M+Na]+ 974.45217 311.9
[M-H]- 950.45567 296.8
[M+NH4]+ 969.49677 305.6
[M+K]+ 990.42611 296.7
[M+H-H2O]+ 934.46021 291.0
[M+HCOO]- 996.46115 305.9
[M+CH3COO]- 1010.4768 307.5
[M+Na-2H]- 972.43762 308.1
[M]+ 951.46240 319.2
[M]- 951.46350 319.2
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.