CID 6476588

Benzyl 4-(acetoxy-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C50H60N4O13S
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)C(=O)OCC7=CC=CC=C7)O)/C
InChI
InChI=1S/C50H60N4O13S/c1-25-14-13-15-26(2)47(61)51-38-42(59)35-34(37-45(38)68-48(52-37)53-19-21-54(22-20-53)49(62)64-24-32-16-11-10-12-17-32)36-44(30(6)41(35)58)67-50(8,46(36)60)65-23-18-33(63-9)27(3)43(66-31(7)55)29(5)40(57)28(4)39(25)56/h10-18,23,25,27-29,33,39-40,43,56-59H,19-22,24H2,1-9H3,(H,51,61)/b14-13+,23-18+,26-15-/t25-,27+,28+,29+,33-,39-,40+,43+,50-/m0/s1
InChIKey
OSLLGDAEMXQONG-HXRJOJQXSA-N
Compound name
benzyl 4-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-28-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.38776 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.39504 279.9
[M+Na]+ 979.37698 290.2
[M-H]- 955.38048 277.6
[M+NH4]+ 974.42158 282.5
[M+K]+ 995.35092 273.0
[M+H-H2O]+ 939.38502 260.4
[M+HCOO]- 1001.3860 283.3
[M+CH3COO]- 1015.4016 286.0
[M+Na-2H]- 977.36243 285.6
[M]+ 956.38721 303.7
[M]- 956.38831 303.7
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.