CID 16133989

Teicoplanin aglycon, 38-(2-adamantyl)amino carbonyl-

Structural Information

Molecular Formula
C68H60Cl2N8O17
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)C(=O)NC2C3CC4CC(C3)CC2C4)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C68H60Cl2N8O17/c69-41-14-26-1-7-47(41)94-50-21-35-22-51(61(50)85)95-48-8-4-31(19-42(48)70)60(84)59-68(92)77-58(67(91)73-54-32-10-27-9-28(12-32)13-33(54)11-27)40-24-37(80)25-46(83)52(40)39-18-30(3-5-44(39)81)55(64(88)78-59)75-66(90)57(35)76-65(89)56-34-16-36(79)23-38(17-34)93-49-20-29(2-6-45(49)82)53(71)63(87)72-43(15-26)62(86)74-56/h1-8,14,16-25,27-28,32-33,43,53-60,79-85H,9-13,15,71H2,(H,72,87)(H,73,91)(H,74,86)(H,75,90)(H,76,89)(H,77,92)(H,78,88)/t27?,28?,32?,33?,43-,53-,54?,55-,56+,57-,58+,59+,60-/m1/s1
InChIKey
VQQKQMFJTKKOMN-OMGQGOBZSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-N-(2-adamantyl)-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1330.3453 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1331.3526 305.4
[M+Na]+ 1353.3345 319.3
[M-H]- 1329.3380 306.3
[M+NH4]+ 1348.3791 309.7
[M+K]+ 1369.3085 306.0
[M+H-H2O]+ 1313.3426 303.2
[M+HCOO]- 1375.3435 309.9
[M+CH3COO]- 1389.3592 310.4
[M+Na-2H]- 1351.3200 309.1
[M]+ 1330.3448 317.2
[M]- 1330.3458 317.2
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.