CID 16133983

Teicoplanin aglycon, 38-n-aminodecyl carbamyl-

Structural Information

Molecular Formula
C68H67Cl2N9O17
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)NCCCCCCCCCCN)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C68H67Cl2N9O17/c69-42-19-31-9-15-48(42)95-51-26-36-27-52(61(51)86)96-49-16-12-34(24-43(49)70)60(85)59-68(93)78-58(64(89)73-18-8-6-4-2-1-3-5-7-17-71)41-29-38(81)30-47(84)53(41)40-23-33(11-13-45(40)82)55(65(90)79-59)76-67(92)57(36)77-66(91)56-35-21-37(80)28-39(22-35)94-50-25-32(10-14-46(50)83)54(72)63(88)74-44(20-31)62(87)75-56/h9-16,19,21-30,44,54-60,80-86H,1-8,17-18,20,71-72H2,(H,73,89)(H,74,88)(H,75,87)(H,76,92)(H,77,91)(H,78,93)(H,79,90)/t44-,54-,55-,56+,57-,58+,59+,60-/m1/s1
InChIKey
YUABSEWYYSKGMO-XAMJKTSOSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(10-aminodecyl)-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

1
References

0
Patents

1351.4032 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1352.4105 294.6
[M+Na]+ 1374.3924 308.7
[M-H]- 1350.3959 293.1
[M+NH4]+ 1369.4370 298.1
[M+K]+ 1390.3664 290.3
[M+H-H2O]+ 1334.4005 286.0
[M+HCOO]- 1396.4014 298.5
[M+CH3COO]- 1410.4171 299.5
[M+Na-2H]- 1372.3779 299.7
[M]+ 1351.4027 308.7
[M]- 1351.4037 308.7
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.