CID 54729884

Dethymicin

Structural Information

Molecular Formula
C71H126N2O21
SMILES
CC1C(C(C(C(O1)OC(CC(CC(C(/C=C(\C)/C(=O)C(C)/C=C(\C)/C(C(C)C(CCCC(C(C)C(C(C)CCC(CC(C/C=C(\C)/C(=C\2/C(=O)/C(=C/C(C)C)/N(C2=O)C)/O)O)O)O)O)O)O)O)O)O)C(C)CCC(CC(CCC(C)C(C(C)C(C(C)C)O)O)O)O)O)N)O
InChI
InChI=1S/C71H126N2O21/c1-35(2)28-53-68(90)59(70(92)73(53)16)66(88)40(8)23-27-51(77)32-49(75)25-21-38(6)63(85)44(12)54(79)18-17-19-55(80)45(13)65(87)42(10)29-41(9)62(84)43(11)30-56(81)57(82)33-52(78)34-58(94-71-69(91)60(72)67(89)47(15)93-71)37(5)20-24-48(74)31-50(76)26-22-39(7)64(86)46(14)61(83)36(3)4/h23,28-30,35-39,41,44-52,54-58,60-61,63-65,67,69,71,74-83,85-89,91H,17-22,24-27,31-34,72H2,1-16H3/b40-23+,42-29+,43-30+,53-28-,66-59+
InChIKey
WCDOBTPUEHJQDH-YXJRQQOVSA-N
Compound name
(3E,5Z)-3-[(2E,20E,24E)-31-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,5,7,11,13,17,19,26,27,29,35,37,41,43-tetradecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxopentatetraconta-2,20,24-trienylidene]-1-methyl-5-(2-methylpropylidene)pyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

61
Patents

1342.8853 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1343.8926 360.7
[M+Na]+ 1365.8745 351.2
[M-H]- 1341.8780 374.2
[M+NH4]+ 1360.9191 361.3
[M+K]+ 1381.8485 346.5
[M+H-H2O]+ 1325.8826 337.6
[M+HCOO]- 1387.8835 359.8
[M+CH3COO]- 1401.8992 360.1
[M+Na-2H]- 1363.8600 395.7
[M]+ 1342.8848 382.1
[M]- 1342.8858 382.1
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