CID 16133996

Teicoplanin aglycon, 38-perhydroisoquinolinyl carbonyl-

Structural Information

Molecular Formula
C67H60Cl2N8O17
SMILES
C1CCC2C(C1)CCNC2C(=O)[C@@H]3C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@@H]6C(=O)N[C@@H]([C@@H](C7=CC(=C(C=C7)OC8=CC9=CC(=C8O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C4=CC(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@H]9C(=O)N6)C=C1)Cl)Cl)O)C(=O)N3)O
InChI
InChI=1S/C67H60Cl2N8O17/c68-40-15-27-5-11-46(40)93-49-22-33-23-50(60(49)84)94-47-12-8-31(20-41(47)69)59(83)58-67(91)76-57(61(85)56-37-4-2-1-3-28(37)13-14-71-56)39-25-35(79)26-45(82)51(39)38-19-30(7-9-43(38)80)53(64(88)77-58)74-66(90)55(33)75-65(89)54-32-17-34(78)24-36(18-32)92-48-21-29(6-10-44(48)81)52(70)63(87)72-42(16-27)62(86)73-54/h5-12,15,17-26,28,37,42,52-59,71,78-84H,1-4,13-14,16,70H2,(H,72,87)(H,73,86)(H,74,90)(H,75,89)(H,76,91)(H,77,88)/t28?,37?,42-,52-,53-,54+,55-,56?,57+,58+,59-/m1/s1
InChIKey
JVICPUKSPYHQMV-GAAHOCJQSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-52-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carbonyl)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-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-21,35,38,54,56,59-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1318.3453 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1319.3526 295.6
[M+Na]+ 1341.3345 309.5
[M-H]- 1317.3380 294.1
[M+NH4]+ 1336.3791 299.0
[M+K]+ 1357.3085 291.8
[M+H-H2O]+ 1301.3426 288.0
[M+HCOO]- 1363.3435 299.4
[M+CH3COO]- 1377.3592 300.3
[M+Na-2H]- 1339.3200 298.4
[M]+ 1318.3448 308.9
[M]- 1318.3458 308.9
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.