CID 6540457

Candidine, methyl ester, hydrochloride

Structural Information

Molecular Formula
C48H73NO17
SMILES
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC(C(C(CC(=O)CC(C(CCC(=O)CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)C(=O)OC)O)O[C@H]2C(C([C@H](C(O2)C)O)N)O
InChI
InChI=1S/C48H73NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-36(66-48-46(61)43(49)45(60)31(4)65-48)27-40(57)42(47(62)63-5)39(56)25-35(53)24-38(55)37(54)21-20-32(50)22-33(51)23-34(52)26-41(58)64-30(3)29(2)44(28)59/h6-19,28-31,33-34,36-40,42-46,48,51-52,54-57,59-61H,20-27,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28?,29?,30?,31?,33?,34?,36?,37?,38?,39?,40?,42?,43?,44?,45-,46?,48-/m0/s1
InChIKey
YSWSGDMXBGBQRK-QNMVTMGTSA-N
Compound name
methyl (21E,23E,25E,27E,29E,31E,33E)-20-[(2R,5R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,11,12,16,18,36-heptahydroxy-35,37,38-trimethyl-2,8,14-trioxo-1-oxacyclooctatriaconta-21,23,25,27,29,31,33-heptaene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

935.48785 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.49513 294.1
[M+Na]+ 958.47707 299.0
[M-H]- 934.48057 292.2
[M+NH4]+ 953.52167 294.0
[M+K]+ 974.45101 281.2
[M+H-H2O]+ 918.48511 263.5
[M+HCOO]- 980.48605 294.6
[M+CH3COO]- 994.50170 297.1
[M+Na-2H]- 956.46252 317.3
[M]+ 935.48730 303.5
[M]- 935.48840 303.5
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.