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]+ 854.33821 282.5
[M+Na]+ 876.32015 287.4
[M-H]- 852.32365 288.1
[M+NH4]+ 871.36475 286.0
[M+K]+ 892.29409 278.2
[M+H-H2O]+ 836.32819 266.3
[M+HCOO]- 898.32913 286.8
[M+CH3COO]- 912.34478 289.4
[M+Na-2H]- 874.30560 299.7
[M]+ 853.33038 305.0
[M]- 853.33148 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.