CID 456505

Dimenetocoo echinocandin

Structural Information

Molecular Formula
C55H89N9O19
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)OCCN(C)C)O)O)[C@@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C55H89N9O19/c1-7-29(2)24-30(3)14-12-10-8-9-11-13-15-41(71)57-35-26-39(69)50(76)61-52(78)45-37(67)20-21-63(45)54(80)43(38(68)27-40(56)70)59-51(77)44(47(73)46(72)32-16-18-34(19-17-32)83-55(81)82-23-22-62(5)6)60-49(75)36-25-33(66)28-64(36)53(79)42(31(4)65)58-48(35)74/h16-19,29-31,33,35-39,42-47,50,65-69,72-73,76H,7-15,20-28H2,1-6H3,(H2,56,70)(H,57,71)(H,58,74)(H,59,77)(H,60,75)(H,61,78)/t29?,30?,31-,33-,35+,36+,37+,38-,39-,42+,43+,44+,45+,46+,47+,50-/m1/s1
InChIKey
YOJPUYRLNGHOML-UKYOTMQZSA-N
Compound name
[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]phenyl] 2-(dimethylamino)ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1179.6274 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.6347 328.2
[M+Na]+ 1202.6166 324.8
[M-H]- 1178.6201 323.4
[M+NH4]+ 1197.6612 324.5
[M+K]+ 1218.5906 313.4
[M+H-H2O]+ 1162.6247 296.6
[M+HCOO]- 1224.6256 323.8
[M+CH3COO]- 1238.6413 325.2
[M+Na-2H]- 1200.6021 337.8
[M]+ 1179.6269 333.4
[M]- 1179.6279 333.4
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.