CID 135459690

Chembl3246529

Structural Information

Molecular Formula
C54H71N5O13
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/NC(=O)CN5CCN(CC5)C6=CC=C(C=C6)C(C)(C)C)/C
InChI
InChI=1S/C54H71N5O13/c1-28-14-13-15-29(2)52(68)56-43-37(26-55-57-39(61)27-58-21-23-59(24-22-58)36-18-16-35(17-19-36)53(8,9)10)47(65)40-41(48(43)66)46(64)33(6)50-42(40)51(67)54(11,72-50)70-25-20-38(69-12)30(3)49(71-34(7)60)32(5)45(63)31(4)44(28)62/h13-20,25-26,28,30-32,38,44-45,49,62-66H,21-24,27H2,1-12H3,(H,56,68)(H,57,61)/b14-13+,25-20+,29-15-,55-26+/t28-,30+,31+,32+,38-,44-,45+,49+,54-/m0/s1
InChIKey
QXKBMAQOHBGXQT-PMVSDQMESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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

1
References

0
Patents

997.5048 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.51208 301.8
[M+Na]+ 1020.4940 308.3
[M-H]- 996.49752 297.2
[M+NH4]+ 1015.5386 302.4
[M+K]+ 1036.4680 292.1
[M+H-H2O]+ 980.50206 285.0
[M+HCOO]- 1042.5030 302.8
[M+CH3COO]- 1056.5187 304.7
[M+Na-2H]- 1018.4795 305.8
[M]+ 997.50425 318.1
[M]- 997.50535 318.1
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.