CID 16133900

Teicoplanin aglycon, 38-methoxy carbonyl-

Structural Information

Molecular Formula
C59H47Cl2N7O18
SMILES
COC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O
InChI
InChI=1S/C59H47Cl2N7O18/c1-83-59(82)49-32-20-29(70)21-38(73)44(32)31-14-24(4-6-36(31)71)46-55(78)68-50(58(81)67-49)51(74)25-5-9-40(34(61)15-25)86-43-18-27-17-42(52(43)75)85-39-8-2-22(10-33(39)60)11-35-53(76)64-47(56(79)66-48(27)57(80)65-46)26-12-28(69)19-30(13-26)84-41-16-23(3-7-37(41)72)45(62)54(77)63-35/h2-10,12-21,35,45-51,69-75H,11,62H2,1H3,(H,63,77)(H,64,76)(H,65,80)(H,66,79)(H,67,81)(H,68,78)/t35-,45-,46-,47+,48-,49+,50+,51-/m1/s1
InChIKey
XRSVNFWJYMGXSG-MXHKRQEISA-N
Compound name
methyl (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1211.2355 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1212.2428 289.0
[M+Na]+ 1234.2247 303.3
[M-H]- 1210.2282 287.7
[M+NH4]+ 1229.2693 292.5
[M+K]+ 1250.1987 283.9
[M+H-H2O]+ 1194.2328 280.8
[M+HCOO]- 1256.2337 293.1
[M+CH3COO]- 1270.2494 294.3
[M+Na-2H]- 1232.2102 291.7
[M]+ 1211.2350 302.9
[M]- 1211.2360 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.