CID 135459694

Chembl3246533

Structural Information

Molecular Formula
C51H62F3N5O13
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(F)(F)F)/C
InChI
InChI=1S/C51H62F3N5O13/c1-25-11-10-12-26(2)49(68)56-40-34(23-55-57-36(61)24-58-18-20-59(21-19-58)33-15-13-32(14-16-33)51(52,53)54)44(65)37-38(45(40)66)43(64)30(6)47-39(37)48(67)50(8,72-47)70-22-17-35(69-9)27(3)46(71-31(7)60)29(5)42(63)28(4)41(25)62/h10-17,22-23,25,27-29,35,41-42,46,62-66H,18-21,24H2,1-9H3,(H,56,68)(H,57,61)/b11-10+,22-17+,26-12-,55-23+/t25-,27+,28+,29+,35-,41-,42+,46+,50-/m0/s1
InChIKey
UCDYBOARAUAMPH-VJPUWDPUSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-[[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]hydrazinylidene]methyl]-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

1009.4296 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.4369 304.5
[M+Na]+ 1032.4188 310.9
[M-H]- 1008.4223 299.8
[M+NH4]+ 1027.4634 305.0
[M+K]+ 1048.3928 294.8
[M+H-H2O]+ 992.42686 287.7
[M+HCOO]- 1054.4278 305.4
[M+CH3COO]- 1068.4435 307.2
[M+Na-2H]- 1030.4043 308.0
[M]+ 1009.4291 320.3
[M]- 1009.4301 320.3
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.