CID 88568100

Demycosaminyl-candicidin d

Structural Information

Molecular Formula
C53H73NO15
SMILES
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)C(=O)O)O
InChI
InChI=1S/C53H73NO15/c1-34-17-14-12-10-8-6-4-5-7-9-11-13-15-18-40(56)29-48-50(52(65)66)47(63)33-53(67,69-48)32-44(60)28-43(59)27-42(58)26-39(55)19-16-20-41(57)30-49(64)68-51(34)36(3)25-35(2)45(61)31-46(62)37-21-23-38(54)24-22-37/h4-15,17-18,21-24,34-36,40,42-45,47-48,50-51,56,58-61,63,67H,16,19-20,25-33,54H2,1-3H3,(H,65,66)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,18-15+
InChIKey
GYOIPHVRAVLBPP-WTLIXQLZSA-N
Compound name
(19E,21E,23E,25E,27E,29E,31E)-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,33,37-hexahydroxy-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

1
Patents

963.49805 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.50533 298.5
[M+Na]+ 986.48727 303.2
[M-H]- 962.49077 299.7
[M+NH4]+ 981.53187 299.5
[M+K]+ 1002.4612 284.8
[M+H-H2O]+ 946.49531 265.6
[M+HCOO]- 1008.4963 299.9
[M+CH3COO]- 1022.5119 302.3
[M+Na-2H]- 984.47272 321.7
[M]+ 963.49750 319.4
[M]- 963.49860 319.4
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

patents stripe