CID 16133964

Teicoplanin aglycon, 38-carboxy-, 15-phenyl thiourea

Structural Information

Molecular Formula
C65H50Cl2N8O18S
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)NC(=S)NC5=CC=CC=C5)O)O)C(=O)N[C@@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H]9C(=O)N[C@@H](C2=C(C(=CC(=C2)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N9)NC6=O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C65H50Cl2N8O18S/c66-38-14-26-6-12-44(38)92-47-21-31-22-48(57(47)82)93-45-13-9-29(19-39(45)67)56(81)55-63(88)73-54(64(89)90)37-24-34(77)25-43(80)49(37)36-18-27(7-10-41(36)78)50(60(85)74-55)71-62(87)53(31)72-61(86)52-30-16-33(76)23-35(17-30)91-46-20-28(8-11-42(46)79)51(59(84)69-40(15-26)58(83)70-52)75-65(94)68-32-4-2-1-3-5-32/h1-14,16-25,40,50-56,76-82H,15H2,(H,69,84)(H,70,83)(H,71,87)(H,72,86)(H,73,88)(H,74,85)(H,89,90)(H2,68,75,94)/t40-,50-,51-,52+,53-,54+,55+,56-/m1/s1
InChIKey
ILPLADCWRQPQSL-YOKSVXOCSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylcarbamothioylamino)-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1332.2341 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1333.2414 285.7
[M+Na]+ 1355.2233 300.6
[M-H]- 1331.2268 285.5
[M+NH4]+ 1350.2679 289.9
[M+K]+ 1371.1973 281.9
[M+H-H2O]+ 1315.2314 277.6
[M+HCOO]- 1377.2323 290.4
[M+CH3COO]- 1391.2480 291.6
[M+Na-2H]- 1353.2088 291.0
[M]+ 1332.2336 302.9
[M]- 1332.2346 302.9
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.