CID 170989425

Streptocinnamide a

Structural Information

Molecular Formula
C52H74Cl3N7O18
SMILES
C[C@H]1[C@@H](C[C@@H]2N1C(=O)[C@@H](NC(=O)[C@H]([C@H](OC(=O)C(NC(=O)C(COC(=O)[C@@H]3CCCN3C(=O)[C@@H](N(C(=O)[C@@H](NC2=O)CC(C)C)O)C(C)C)O)C(C)(CCl)O)C)NC(=O)C(=CC4=CC(=C(C(=C4)Cl)O)Cl)OC)CC(C)C)OC(=O)C
InChI
InChI=1S/C52H74Cl3N7O18/c1-23(2)15-32-47(70)61-26(7)37(80-28(9)63)20-35(61)43(66)56-33(16-24(3)4)48(71)62(76)40(25(5)6)49(72)60-14-12-13-34(60)50(73)78-21-36(64)44(67)59-42(52(10,75)22-53)51(74)79-27(8)39(46(69)57-32)58-45(68)38(77-11)19-29-17-30(54)41(65)31(55)18-29/h17-19,23-27,32-37,39-40,42,64-65,75-76H,12-16,20-22H2,1-11H3,(H,56,66)(H,57,69)(H,58,68)(H,59,67)/t26-,27+,32-,33-,34-,35-,36?,37+,39-,40-,42?,52?/m0/s1
InChIKey
JXUTZGQZZMYTLW-VSRAEGHCSA-N
Compound name
[(3S,6S,9S,11R,12S,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-12,19-dimethyl-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

1189.4156 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.4229 275.0
[M+Na]+ 1212.4048 276.9
[M-H]- 1188.4083 271.6
[M+NH4]+ 1207.4494 273.8
[M+K]+ 1228.3788 260.8
[M+H-H2O]+ 1172.4129 252.6
[M+HCOO]- 1234.4138 274.6
[M+CH3COO]- 1248.4295 277.3
[M+Na-2H]- 1210.3903 286.5
[M]+ 1189.4151 282.0
[M]- 1189.4161 282.0
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.