CID 456504

Hoocprcoo echinocandin

Structural Information

Molecular Formula
C55H86N8O20
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=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]([C@H](C4=CC=C(C=C4)OC(=O)CCCC(=O)O)O)O)[C@@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C55H86N8O20/c1-5-28(2)23-29(3)13-10-8-6-7-9-11-14-40(70)57-34-25-38(68)51(78)61-53(80)46-36(66)21-22-62(46)55(82)44(37(67)26-39(56)69)59-52(79)45(48(75)47(74)31-17-19-33(20-18-31)83-42(73)16-12-15-41(71)72)60-50(77)35-24-32(65)27-63(35)54(81)43(30(4)64)58-49(34)76/h17-20,28-30,32,34-38,43-48,51,64-68,74-75,78H,5-16,21-27H2,1-4H3,(H2,56,69)(H,57,70)(H,58,76)(H,59,79)(H,60,77)(H,61,80)(H,71,72)/t28?,29?,30-,32-,34+,35+,36+,37-,38-,43+,44+,45+,46+,47+,48+,51-/m1/s1
InChIKey
UMCMTRYXXPOIEZ-PLQSZMIUSA-N
Compound name
5-[4-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]phenoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1178.5958 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.6031 322.0
[M+Na]+ 1201.5850 318.5
[M-H]- 1177.5885 317.4
[M+NH4]+ 1196.6296 318.2
[M+K]+ 1217.5590 307.1
[M+H-H2O]+ 1161.5931 290.7
[M+HCOO]- 1223.5940 317.7
[M+CH3COO]- 1237.6097 319.2
[M+Na-2H]- 1199.5705 329.9
[M]+ 1178.5953 325.3
[M]- 1178.5963 325.3
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.