CID 12773979

Echinocandin d

Structural Information

Molecular Formula
C52H81N7O13
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1CCCNC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](C)O)C)O
InChI
InChI=1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/b10-9-,13-12-/t32-,33+,34+,37+,38-,39-,40+,42-,43-,44-,45-,46-/m0/s1
InChIKey
AWKGNDBMYLFLDS-ORVOSXBPSA-N
Compound name
(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

1011.58923 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5965 306.8
[M+Na]+ 1034.5784 307.9
[M-H]- 1010.5820 297.1
[M+NH4]+ 1029.6231 303.2
[M+K]+ 1050.5524 293.7
[M+H-H2O]+ 994.58649 276.3
[M+HCOO]- 1056.5874 303.3
[M+CH3COO]- 1070.6031 305.4
[M+Na-2H]- 1032.5639 307.0
[M]+ 1011.5887 309.4
[M]- 1011.5898 309.4
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