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 319.4
[M+Na]+ 1386.9211 326.2
[M-H]- 1362.9246 320.2
[M+NH4]+ 1381.9657 320.2
[M+K]+ 1402.8951 307.5
[M+H-H2O]+ 1346.9292 291.1
[M+HCOO]- 1408.9301 320.0
[M+CH3COO]- 1422.9458 321.7
[M+Na-2H]- 1384.9066 353.7
[M]+ 1363.9314 324.0
[M]- 1363.9324 324.0
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

patents stripe