CID 91820053

Candicinolide

Structural Information

Molecular Formula
C53H75NO12
SMILES
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(CCCC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)C)O
InChI
InChI=1S/C53H75NO12/c1-36-19-15-13-11-9-7-5-6-8-10-12-14-16-20-44(57)31-50-39(4)49(62)35-53(64,66-50)34-46(59)30-43(56)23-17-21-42(55)22-18-24-45(58)32-51(63)65-52(36)38(3)29-37(2)47(60)33-48(61)40-25-27-41(54)28-26-40/h5-16,19-20,25-28,36-39,43-44,46-47,49-50,52,56-57,59-60,62,64H,17-18,21-24,29-35,54H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+
InChIKey
VZYPUEFMSNXJKB-FHYPROHVSA-N
Compound name
(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,33,37-pentahydroxy-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-9,13,15-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

917.52893 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.53621 300.7
[M+Na]+ 940.51815 306.5
[M-H]- 916.52165 301.0
[M+NH4]+ 935.56275 301.8
[M+K]+ 956.49209 287.3
[M+H-H2O]+ 900.52619 267.5
[M+HCOO]- 962.52713 302.2
[M+CH3COO]- 976.54278 304.5
[M+Na-2H]- 938.50360 322.5
[M]+ 917.52838 322.5
[M]- 917.52948 322.5
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.