CID 135483879

Nsc239379

Structural Information

Molecular Formula
C53H69N5O13
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)NC(=O)C)C)/C
InChI
InChI=1S/C53H69N5O13/c1-26-14-13-15-27(2)52(67)56-43-38(22-54-58-28(3)23-57(24-29(58)4)25-36-16-18-37(19-17-36)55-34(9)59)47(64)40-41(48(43)65)46(63)33(8)50-42(40)51(66)53(11,71-50)69-21-20-39(68-12)30(5)49(70-35(10)60)32(7)45(62)31(6)44(26)61/h13-22,26,28-32,39,44-45,49,61-65H,23-25H2,1-12H3,(H,55,59)(H,56,67)/b14-13+,21-20+,27-15-,54-22+/t26-,28?,29?,30+,31+,32+,39-,44-,45+,49+,53-/m0/s1
InChIKey
UAGBFFYUYJREOO-NQUOPIGKSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[(4-acetamidophenyl)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

983.4892 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.49648 298.4
[M+Na]+ 1006.4784 305.0
[M-H]- 982.48192 293.8
[M+NH4]+ 1001.5230 299.2
[M+K]+ 1022.4524 289.1
[M+H-H2O]+ 966.48646 282.7
[M+HCOO]- 1028.4874 299.7
[M+CH3COO]- 1042.5031 301.6
[M+Na-2H]- 1004.4639 303.4
[M]+ 983.48865 315.2
[M]- 983.48975 315.2
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.