CID 74822407

146139-03-9

Structural Information

Molecular Formula
C47H51NO14
SMILES
CC1C(CC2(C(C34C1(C2(C)C)C(C(=O)C3(C(CC5C4(CO5)OC(=O)C)O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)O)OC(=O)C(C(C7=CC=CC=C7)NC(=O)C8=CC=CC=C8)O
InChI
InChI=1S/C47H51NO14/c1-25-31(60-40(56)35(52)34(28-16-10-7-11-17-28)48-38(54)29-18-12-8-13-19-29)23-44(57)41(61-39(55)30-20-14-9-15-21-30)47-43(6,32(51)22-33-45(47,24-58-33)62-27(3)50)36(53)37(59-26(2)49)46(25,47)42(44,4)5/h7-21,25,31-35,37,41,51-52,57H,22-24H2,1-6H3,(H,48,54)
InChIKey
DVCCAPSSSZMPLX-UHFFFAOYSA-N
Compound name
[2,10-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-5,13-dihydroxy-4,16,17,17-tetramethyl-3-oxo-8-oxapentacyclo[11.3.1.01,11.04,11.07,10]heptadecan-12-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.33093 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.338206 282.5
[M+Na]+ 876.320148 287.4
[M-H]- 852.323654 288.1
[M+NH4]+ 871.364753 286.0
[M+K]+ 892.294088 278.2
[M+H-H2O]+ 836.328190 266.3
[M+HCOO]- 898.329131 286.8
[M+CH3COO]- 912.344781 289.4
[M+Na-2H]- 874.305596 299.7
[M]+ 853.33038142 305.0
[M]- 853.33147858 305.0
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.