CID 129900580

(tetraacetoxy-benzyloxy-hydroxy-tetramethyl-dioxo-[?]yl)methyl acetate

Structural Information

Molecular Formula
C43H51NO17
SMILES
CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OCC6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C43H51NO17/c1-21-22(2)38(50)60-35-33(56-24(4)46)37(59-27(7)49)42(20-54-23(3)45)36(58-26(6)48)32(53-18-28-14-11-10-12-15-28)30-34(57-25(5)47)43(42,41(35,9)52)61-40(30,8)19-55-39(51)29-16-13-17-44-31(21)29/h10-17,21-22,30,32-37,52H,18-20H2,1-9H3/t21?,22?,30-,32-,33+,34-,35+,36-,37+,40+,41+,42-,43+/m1/s1
InChIKey
KVPIRLKVFDMHME-SKPSOLMBSA-N
Compound name
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-phenylmethoxy-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.3157 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.32298 272.2
[M+Na]+ 876.30492 274.5
[M-H]- 852.30842 272.0
[M+NH4]+ 871.34952 272.9
[M+K]+ 892.27886 257.9
[M+H-H2O]+ 836.31296 258.0
[M+HCOO]- 898.31390 274.1
[M+CH3COO]- 912.32955 277.2
[M+Na-2H]- 874.29037 287.5
[M]+ 853.31515 285.1
[M]- 853.31625 285.1
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.