CID 16133977

Teicoplanin aglycon n-decylamide

Structural Information

Molecular Formula
C68H66Cl2N8O17
SMILES
CCCCCCCCCCNC(=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/C68H66Cl2N8O17/c1-2-3-4-5-6-7-8-9-18-72-64(88)58-41-29-38(80)30-47(83)53(41)40-23-33(12-14-45(40)81)55-65(89)78-59(68(92)77-58)60(84)34-13-17-49(43(70)24-34)95-52-27-36-26-51(61(52)85)94-48-16-10-31(19-42(48)69)20-44-62(86)74-56(66(90)76-57(36)67(91)75-55)35-21-37(79)28-39(22-35)93-50-25-32(11-15-46(50)82)54(71)63(87)73-44/h10-17,19,21-30,44,54-60,79-85H,2-9,18,20,71H2,1H3,(H,72,88)(H,73,87)(H,74,86)(H,75,91)(H,76,90)(H,77,92)(H,78,89)/t44-,54-,55-,56+,57-,58+,59+,60-/m1/s1
InChIKey
MOELRSUHTQINPO-XAMJKTSOSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-N-decyl-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

1336.3923 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1337.3996 296.1
[M+Na]+ 1359.3815 310.3
[M-H]- 1335.3850 294.6
[M+NH4]+ 1354.4261 299.5
[M+K]+ 1375.3555 291.1
[M+H-H2O]+ 1319.3896 287.4
[M+HCOO]- 1381.3905 299.9
[M+CH3COO]- 1395.4062 300.9
[M+Na-2H]- 1357.3670 300.1
[M]+ 1336.3918 310.2
[M]- 1336.3928 310.2
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.