CID 135459686

Chembl3246525

Structural Information

Molecular Formula
C50H63N5O13
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=CC=C6)/C
InChI
InChI=1S/C50H63N5O13/c1-26-14-13-15-27(2)49(64)52-40-34(24-51-53-36(57)25-54-19-21-55(22-20-54)33-16-11-10-12-17-33)44(61)37-38(45(40)62)43(60)31(6)47-39(37)48(63)50(8,68-47)66-23-18-35(65-9)28(3)46(67-32(7)56)30(5)42(59)29(4)41(26)58/h10-18,23-24,26,28-30,35,41-42,46,58-62H,19-22,25H2,1-9H3,(H,52,64)(H,53,57)/b14-13+,23-18+,27-15-,51-24+/t26-,28+,29+,30+,35-,41-,42+,46+,50-/m0/s1
InChIKey
FSAFQWKCRDKTMC-VQIPAFELSA-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-phenylpiperazin-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

941.44226 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.44954 289.5
[M+Na]+ 964.43148 295.3
[M-H]- 940.43498 284.3
[M+NH4]+ 959.47608 289.9
[M+K]+ 980.40542 280.7
[M+H-H2O]+ 924.43952 272.9
[M+HCOO]- 986.44046 290.6
[M+CH3COO]- 1000.4561 292.7
[M+Na-2H]- 962.41693 293.4
[M]+ 941.44171 305.3
[M]- 941.44281 305.3
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.