CID 456500

Hoocetnhcoo echinocandin

Structural Information

Molecular Formula
C54H85N9O20
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)NCCC(=O)O)O)O)[C@@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C54H85N9O20/c1-5-27(2)22-28(3)12-10-8-6-7-9-11-13-39(70)57-33-24-37(68)49(77)61-51(79)44-35(66)19-21-62(44)53(81)42(36(67)25-38(55)69)59-50(78)43(46(74)45(73)30-14-16-32(17-15-30)83-54(82)56-20-18-40(71)72)60-48(76)34-23-31(65)26-63(34)52(80)41(29(4)64)58-47(33)75/h14-17,27-29,31,33-37,41-46,49,64-68,73-74,77H,5-13,18-26H2,1-4H3,(H2,55,69)(H,56,82)(H,57,70)(H,58,75)(H,59,78)(H,60,76)(H,61,79)(H,71,72)/t27?,28?,29-,31-,33+,34+,35+,36-,37-,41+,42+,43+,44+,45+,46+,49-/m1/s1
InChIKey
SREFRJMIATYKQQ-VSIALHDUSA-N
Compound name
3-[[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]carbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1179.5911 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.5984 322.4
[M+Na]+ 1202.5803 318.3
[M-H]- 1178.5838 317.6
[M+NH4]+ 1197.6249 318.4
[M+K]+ 1218.5543 308.4
[M+H-H2O]+ 1162.5884 290.9
[M+HCOO]- 1224.5893 317.8
[M+CH3COO]- 1238.6050 319.3
[M+Na-2H]- 1200.5658 332.0
[M]+ 1179.5906 325.0
[M]- 1179.5916 325.0
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

No patent data available for this compound.