CID 456492

Echinocandin phosphate

Structural Information

Molecular Formula
C50H81N8O20P
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[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)OP(=O)(O)O)O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H81N8O20P/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(65)52-31-22-35(63)46(70)56-48(72)41-33(61)18-19-57(41)50(74)39(34(62)23-36(51)64)54-47(71)40(43(67)42(66)28-14-16-30(17-15-28)78-79(75,76)77)55-45(69)32-21-29(60)24-58(32)49(73)38(27(4)59)53-44(31)68/h14-17,25-27,29,31-35,38-43,46,59-63,66-67,70H,5-13,18-24H2,1-4H3,(H2,51,64)(H,52,65)(H,53,68)(H,54,71)(H,55,69)(H,56,72)(H2,75,76,77)/t25?,26?,27-,29+,31?,32-,33-,34-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
AACNNVWJHCPRCZ-JOVYHHRBSA-N
Compound name
[4-[(1S,2S)-2-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1S)-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]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

1144.5305 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1145.5378 314.9
[M+Na]+ 1167.5197 313.0
[M-H]- 1143.5232 310.3
[M+NH4]+ 1162.5643 311.3
[M+K]+ 1183.4937 301.7
[M+H-H2O]+ 1127.5278 284.5
[M+HCOO]- 1189.5287 311.0
[M+CH3COO]- 1203.5444 312.8
[M+Na-2H]- 1165.5052 320.2
[M]+ 1144.5300 312.7
[M]- 1144.5310 312.7
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.