CID 456501

Hoocmenhcoo echinocandin

Structural Information

Molecular Formula
C53H83N9O20
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)NCC(=O)O)O)O)[C@@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C53H83N9O20/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-38(69)56-32-22-36(67)48(76)60-50(78)43-34(65)18-19-61(43)52(80)41(35(66)23-37(54)68)58-49(77)42(45(73)44(72)29-14-16-31(17-15-29)82-53(81)55-24-39(70)71)59-47(75)33-21-30(64)25-62(33)51(79)40(28(4)63)57-46(32)74/h14-17,26-28,30,32-36,40-45,48,63-67,72-73,76H,5-13,18-25H2,1-4H3,(H2,54,68)(H,55,81)(H,56,69)(H,57,74)(H,58,77)(H,59,75)(H,60,78)(H,70,71)/t26?,27?,28-,30-,32+,33+,34+,35-,36-,40+,41+,42+,43+,44+,45+,48-/m1/s1
InChIKey
BACCQVKLPDHVKB-MBDMXFHMSA-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]carbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1165.5754 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1166.5827 320.0
[M+Na]+ 1188.5646 315.8
[M-H]- 1164.5681 315.1
[M+NH4]+ 1183.6092 316.0
[M+K]+ 1204.5386 306.1
[M+H-H2O]+ 1148.5727 288.5
[M+HCOO]- 1210.5736 315.4
[M+CH3COO]- 1224.5893 317.0
[M+Na-2H]- 1186.5501 329.4
[M]+ 1165.5749 322.6
[M]- 1165.5759 322.6
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.