CID 456502

Hoocmenmecoo 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)N(C)CC(=O)O)O)O)[C@@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C54H85N9O20/c1-6-27(2)21-28(3)13-11-9-7-8-10-12-14-39(70)56-33-23-37(68)49(77)60-51(79)44-35(66)19-20-62(44)53(81)42(36(67)24-38(55)69)58-50(78)43(46(74)45(73)30-15-17-32(18-16-30)83-54(82)61(5)26-40(71)72)59-48(76)34-22-31(65)25-63(34)52(80)41(29(4)64)57-47(33)75/h15-18,27-29,31,33-37,41-46,49,64-68,73-74,77H,6-14,19-26H2,1-5H3,(H2,55,69)(H,56,70)(H,57,75)(H,58,78)(H,59,76)(H,60,79)(H,71,72)/t27?,28?,29-,31-,33+,34+,35+,36-,37-,41+,42+,43+,44+,45+,46+,49-/m1/s1
InChIKey
RFOXKDZJVGXMFH-VSIALHDUSA-N
Compound name
2-[[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]carbonyl-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1179.5911 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.5984 324.6
[M+Na]+ 1202.5803 320.3
[M-H]- 1178.5838 320.6
[M+NH4]+ 1197.6249 320.8
[M+K]+ 1218.5543 309.7
[M+H-H2O]+ 1162.5884 292.9
[M+HCOO]- 1224.5893 320.1
[M+CH3COO]- 1238.6050 321.6
[M+Na-2H]- 1200.5658 334.8
[M]+ 1179.5906 329.1
[M]- 1179.5916 329.1
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.