CID 6476591

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

Structural Information

Molecular Formula
C49H60N4O12S
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)OC)O)/C
InChI
InChI=1S/C49H60N4O12S/c1-24-12-11-13-25(2)47(60)50-38-42(58)35-34(37-45(38)66-48(51-37)53-21-19-52(20-22-53)31-14-16-32(61-9)17-15-31)36-44(29(6)41(35)57)65-49(8,46(36)59)63-23-18-33(62-10)26(3)43(64-30(7)54)28(5)40(56)27(4)39(24)55/h11-18,23-24,26-28,33,39-40,43,55-58H,19-22H2,1-10H3,(H,50,60)/b12-11+,23-18+,25-13-/t24-,26+,27+,28+,33-,39-,40+,43+,49-/m0/s1
InChIKey
ROJWINKWLNHFIN-DKLATDHASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-28-[4-(4-methoxyphenyl)piperazin-1-yl]-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

928.3928 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.40008 278.3
[M+Na]+ 951.38202 289.4
[M-H]- 927.38552 275.4
[M+NH4]+ 946.42662 281.1
[M+K]+ 967.35596 272.1
[M+H-H2O]+ 911.39006 259.5
[M+HCOO]- 973.39100 281.9
[M+CH3COO]- 987.40665 284.6
[M+Na-2H]- 949.36747 283.8
[M]+ 928.39225 301.3
[M]- 928.39335 301.3
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.