CID 170989426

Streptocinnamide b

Structural Information

Molecular Formula
C51H72Cl3N7O18
SMILES
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)OCC(C(=O)NC(C(=O)O1)C(C)(CCl)O)O)C(C)C)O)CC(C)C)OC(=O)C)CC(C)C)NC(=O)C(=CC4=CC(=C(C(=C4)Cl)O)Cl)OC
InChI
InChI=1S/C51H72Cl3N7O18/c1-23(2)14-32-46(69)60-20-29(79-27(8)62)19-35(60)42(65)55-33(15-24(3)4)47(70)61(75)39(25(5)6)48(71)59-13-11-12-34(59)49(72)77-21-36(63)43(66)58-41(51(9,74)22-52)50(73)78-26(7)38(45(68)56-32)57-44(67)37(76-10)18-28-16-30(53)40(64)31(54)17-28/h16-18,23-26,29,32-36,38-39,41,63-64,74-75H,11-15,19-22H2,1-10H3,(H,55,65)(H,56,68)(H,57,67)(H,58,66)/t26-,29-,32+,33+,34+,35+,36?,38+,39+,41?,51?/m1/s1
InChIKey
KVOVMYLOLHHABP-JVLHGVIYSA-N
Compound name
[(3S,6S,9S,11R,15S,18S,19R,29S)-22-(1-chloro-2-hydroxypropan-2-yl)-18-[[3-(3,5-dichloro-4-hydroxyphenyl)-2-methoxyprop-2-enoyl]amino]-4,25-dihydroxy-19-methyl-6,15-bis(2-methylpropyl)-2,5,8,14,17,21,24,28-octaoxo-3-propan-2-yl-20,27-dioxa-1,4,7,13,16,23-hexazatricyclo[27.3.0.09,13]dotriacontan-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1175.3999 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1176.4072 277.4
[M+Na]+ 1198.3891 282.3
[M+NH4]+ 1193.4337 281.6
[M+K]+ 1214.3631 285.5
[M-H]- 1174.3926 277.1
[M+Na-2H]- 1196.3746 293.9
[M]+ 1175.3994 280.3
[M]- 1175.4004 280.3
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.