CID 135483848

Nsc212552

Structural Information

Molecular Formula
C51H64N4O13
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(C(C5)C)C(=O)C6=CC=CC=C6)C)/C
InChI
InChI=1S/C51H64N4O13/c1-25-16-15-17-26(2)49(63)53-40-35(22-52-54-23-27(3)55(28(4)24-54)50(64)34-18-13-12-14-19-34)44(60)37-38(45(40)61)43(59)32(8)47-39(37)48(62)51(10,68-47)66-21-20-36(65-11)29(5)46(67-33(9)56)31(7)42(58)30(6)41(25)57/h12-22,25,27-31,36,41-42,46,57-61H,23-24H2,1-11H3,(H,53,63)/b16-15+,21-20+,26-17-,52-22+/t25-,27?,28?,29+,30+,31+,36-,41-,42+,46+,51-/m0/s1
InChIKey
ZPSHUKGFJOKRPT-LSEGMVOASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-benzoyl-3,5-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

940.44696 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.45424 293.1
[M+Na]+ 963.43618 299.7
[M-H]- 939.43968 288.6
[M+NH4]+ 958.48078 293.8
[M+K]+ 979.41012 283.2
[M+H-H2O]+ 923.44422 277.3
[M+HCOO]- 985.44516 294.5
[M+CH3COO]- 999.46081 296.5
[M+Na-2H]- 961.42163 296.0
[M]+ 940.44641 308.9
[M]- 940.44751 308.9
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.