CID 135488188

129791-95-3

Structural Information

Molecular Formula
C52H66N4O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(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)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CCC(C)C)O3)/C
InChI
InChI=1S/C52H66N4O13/c1-25(2)15-17-55-18-20-56(21-19-55)33-23-34(58)40-36(24-33)68-49-41(53-40)37-38-45(61)31(8)48-39(37)50(63)52(10,69-48)66-22-16-35(65-11)28(5)47(67-32(9)57)30(7)44(60)29(6)43(59)26(3)13-12-14-27(4)51(64)54-42(49)46(38)62/h12-14,16,22-26,28-30,35,43-44,47,59-61,63H,15,17-21H2,1-11H3,(H,54,64)/b13-12+,22-16+,27-14-/t26-,28+,29+,30+,35-,43-,44+,47+,52-/m0/s1
InChIKey
VATDKVBZJPWDMR-PMMTUQPOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(3-methylbutyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.46265 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.46993 284.0
[M+Na]+ 977.45187 292.2
[M-H]- 953.45537 280.2
[M+NH4]+ 972.49647 285.7
[M+K]+ 993.42581 272.7
[M+H-H2O]+ 937.45991 267.4
[M+HCOO]- 999.46085 286.5
[M+CH3COO]- 1013.4765 289.2
[M+Na-2H]- 975.43732 294.0
[M]+ 954.46210 306.4
[M]- 954.46320 306.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.