CID 171361

Tetrahydroechinocandin b

Structural Information

Molecular Formula
C52H85N7O16
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)O)O
InChI
InChI=1S/C52H85N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)
InChIKey
CSFSSKWGOYOSPM-UHFFFAOYSA-N
Compound name
N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

69
Patents

1063.6052 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.6125 311.4
[M+Na]+ 1086.5944 311.7
[M-H]- 1062.5979 302.6
[M+NH4]+ 1081.6390 307.8
[M+K]+ 1102.5684 298.7
[M+H-H2O]+ 1046.6025 281.9
[M+HCOO]- 1108.6034 307.7
[M+CH3COO]- 1122.6191 309.7
[M+Na-2H]- 1084.5799 313.8
[M]+ 1063.6047 312.6
[M]- 1063.6057 312.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe