CID 16133994

Teicoplanin aglycone deriv.

Structural Information

Molecular Formula
C68H50Cl2N8O20
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N(C5=CNC6=CC=CC=C65)C(=O)C=O)O)O)C(=O)N[C@@H]7C8=CC(=C(C(=C8)OC9=C(C=C(C=C9)[C@H]([C@H]2C(=O)N[C@@H](C3=C(C(=CC(=C3)O)O)C3=C(C=CC(=C3)[C@H](C(=O)N2)NC7=O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C68H50Cl2N8O20/c69-39-13-27-5-11-47(39)97-50-20-32-21-51(61(50)87)98-48-12-8-30(18-40(48)70)60(86)58-66(92)76-57(68(94)95)38-23-34(81)24-46(84)53(38)37-17-28(6-9-44(37)82)54(63(89)77-58)74-65(91)56(32)75-64(90)55-31-15-33(80)22-35(16-31)96-49-19-29(7-10-45(49)83)59(67(93)72-42(14-27)62(88)73-55)78(52(85)26-79)43-25-71-41-4-2-1-3-36(41)43/h1-13,15-26,42,54-60,71,80-84,86-87H,14H2,(H,72,93)(H,73,88)(H,74,91)(H,75,90)(H,76,92)(H,77,89)(H,94,95)/t42-,54-,55+,56-,57+,58+,59-,60-/m1/s1
InChIKey
QUAZIFISGQTVHC-VSXPGWPYSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[1H-indol-3-yl(oxaldehydoyl)amino]-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1368.2518 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1369.2591 288.6
[M+Na]+ 1391.2410 303.1
[M-H]- 1367.2445 288.9
[M+NH4]+ 1386.2856 292.7
[M+K]+ 1407.2150 285.7
[M+H-H2O]+ 1351.2491 281.1
[M+HCOO]- 1413.2500 293.2
[M+CH3COO]- 1427.2657 294.3
[M+Na-2H]- 1389.2265 291.5
[M]+ 1368.2513 304.2
[M]- 1368.2523 304.2
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.