CID 6441323

Takacidin

Structural Information

Molecular Formula
C72H133NO22
SMILES
CC1CCC(CC(C(C(C(C(CC(CC(C(C(OC(=O)CCCCCC(C(C(CC/C=C/C(C(/C(=C/C(C(/C(=C/C(C(C(C(CC(/C=C\C(C1O)C)O)O)C)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)C)/C)O)C)O)C)O)C(C)CCCCCCN)C)O)O)O)C)O)C)O)O
InChI
InChI=1S/C72H133NO22/c1-39-22-19-20-25-55(79)46(8)54(78)24-17-15-18-26-62(84)95-71(42(4)23-16-13-14-21-31-73)50(12)59(83)37-53(77)36-58(82)48(10)66(88)47(9)56(80)34-51(75)29-27-40(2)63(85)41(3)28-30-52(76)35-57(81)49(11)67(89)60(33-45(7)65(87)44(6)32-43(5)64(39)86)93-72-70(92)69(91)68(90)61(38-74)94-72/h19,22,28,30,32-33,39-42,44,46-61,63-72,74-83,85-92H,13-18,20-21,23-27,29,31,34-38,73H2,1-12H3/b22-19+,30-28-,43-32+,45-33+/t39?,40?,41?,42?,44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61-,63?,64?,65?,66?,67?,68-,69+,70+,71?,72+/m1/s1
InChIKey
BTUZNIQVZBANAX-XGVCMRGVSA-N
Compound name
(13E,17E,21E,29Z)-48-(8-aminooctan-2-yl)-8,10,16,20,24,26,28,32,36,38,40,42,44,46-tetradecahydroxy-9,15,17,19,21,25,31,33,39,41,47-undecamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

0
Patents

1363.9319 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1364.9392 379.6
[M+Na]+ 1386.9211 379.8
[M+NH4]+ 1381.9657 380.9
[M+K]+ 1402.8951 380.0
[M-H]- 1362.9246 376.0
[M+Na-2H]- 1384.9066 398.5
[M]+ 1363.9314 380.8
[M]- 1363.9324 380.8
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.