CID 135483869

Nsc208394

Structural Information

Molecular Formula
C53H70N4O12
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/N5CC(N(CC5(C)C)CC6=CC=CC=C6)(C)C)/C
InChI
InChI=1S/C53H70N4O12/c1-28-18-17-19-29(2)50(65)55-41-36(24-54-57-27-51(8,9)56(26-52(57,10)11)25-35-20-15-14-16-21-35)45(62)38-39(46(41)63)44(61)33(6)48-40(38)49(64)53(12,69-48)67-23-22-37(66-13)30(3)47(68-34(7)58)32(5)43(60)31(4)42(28)59/h14-24,28,30-32,37,42-43,47,59-63H,25-27H2,1-13H3,(H,55,65)/b18-17+,23-22+,29-19-,54-24+/t28-,30+,31+,32+,37-,42-,43+,47+,53-/m0/s1
InChIKey
OSNBGVTUBGUAMO-HGEVOIQNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-benzyl-2,2,5,5-tetramethylpiperazin-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

954.499 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.50628 298.9
[M+Na]+ 977.48822 306.4
[M-H]- 953.49172 294.3
[M+NH4]+ 972.53282 299.6
[M+K]+ 993.46216 287.4
[M+H-H2O]+ 937.49626 283.2
[M+HCOO]- 999.49720 300.2
[M+CH3COO]- 1013.5129 302.2
[M+Na-2H]- 975.47367 301.6
[M]+ 954.49845 313.8
[M]- 954.49955 313.8
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.