CID 91820410

18-carboxy candicinolide

Structural Information

Molecular Formula
C53H73NO14
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)O)O
InChI
InChI=1S/C53H73NO14/c1-35-18-14-12-10-8-6-4-5-7-9-11-13-15-19-42(57)30-48-50(52(64)65)47(62)34-53(66,68-48)33-44(59)29-41(56)22-16-20-40(55)21-17-23-43(58)31-49(63)67-51(35)37(3)28-36(2)45(60)32-46(61)38-24-26-39(54)27-25-38/h4-15,18-19,24-27,35-37,41-42,44-45,47-48,50-51,56-57,59-60,62,66H,16-17,20-23,28-34,54H2,1-3H3,(H,64,65)/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+
InChIKey
ITSANPHVODIHLR-YERMFOBOSA-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-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

947.5031 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.51038 299.7
[M+Na]+ 970.49232 304.4
[M-H]- 946.49582 300.7
[M+NH4]+ 965.53692 300.6
[M+K]+ 986.46626 285.8
[M+H-H2O]+ 930.50036 266.2
[M+HCOO]- 992.50130 301.0
[M+CH3COO]- 1006.5170 303.4
[M+Na-2H]- 968.47777 322.1
[M]+ 947.50255 321.3
[M]- 947.50365 321.3
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.