CID 6476592

[[4-(4-chlorophenyl)piperazin-1-yl]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C48H57ClN4O11S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(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)C5=C2SC(=N5)N6CCN(CC6)C7=CC=C(C=C7)Cl)O)/C
InChI
InChI=1S/C48H57ClN4O11S/c1-23-11-10-12-24(2)46(60)50-37-41(58)34-33(36-44(37)65-47(51-36)53-20-18-52(19-21-53)31-15-13-30(49)14-16-31)35-43(28(6)40(34)57)64-48(8,45(35)59)62-22-17-32(61-9)25(3)42(63-29(7)54)27(5)39(56)26(4)38(23)55/h10-17,22-23,25-27,32,38-39,42,55-58H,18-21H2,1-9H3,(H,50,60)/b11-10+,22-17+,24-12-/t23-,25+,26+,27+,32-,38-,39+,42+,48-/m0/s1
InChIKey
CUINIIKRIXDXMI-PPAMVPJISA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-[4-(4-chlorophenyl)piperazin-1-yl]-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

932.3433 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.35058 263.6
[M+Na]+ 955.33252 275.3
[M-H]- 931.33602 261.0
[M+NH4]+ 950.37712 266.8
[M+K]+ 971.30646 258.2
[M+H-H2O]+ 915.34056 245.3
[M+HCOO]- 977.34150 267.9
[M+CH3COO]- 991.35715 270.9
[M+Na-2H]- 953.31797 270.8
[M]+ 932.34275 287.3
[M]- 932.34385 287.3
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.