CID 3084125

Desertomycin

Structural Information

Molecular Formula
C61H109NO21
SMILES
CC1CCC=C(C(=O)OC(CC=CC(CC(CC(C(C(C(C(CC(CC(CC(C(C=C(C(C(C=CC(C(C=CCCC(C(C1O)C)O)C)O)C)O)C)O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)O)O)C)O)C)O)O)O)C(C)C(CCCN)O)C
InChI
InChI=1S/C61H109NO21/c1-32-15-10-11-19-47(70)38(7)55(75)33(2)16-12-17-35(4)60(80)81-51(37(6)46(69)20-14-24-62)21-13-18-41(64)26-42(65)28-48(71)39(8)56(76)40(9)49(72)29-43(66)27-44(67)30-50(73)52(25-36(5)54(74)34(3)22-23-45(32)68)82-61-59(79)58(78)57(77)53(31-63)83-61/h10,13,15,17-18,22-23,25,32-34,37-59,61,63-79H,11-12,14,16,19-21,24,26-31,62H2,1-9H3/t32?,33?,34?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54?,55?,56?,57-,58+,59+,61-/m0/s1
InChIKey
FKPDQSQJNFFSAS-VDBABUHVSA-N
Compound name
42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

0
Patents

1191.7493 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1192.7566 307.1
[M+Na]+ 1214.7385 312.6
[M-H]- 1190.7420 307.3
[M+NH4]+ 1209.7831 307.6
[M+K]+ 1230.7125 295.8
[M+H-H2O]+ 1174.7466 279.0
[M+HCOO]- 1236.7475 307.7
[M+CH3COO]- 1250.7632 309.8
[M+Na-2H]- 1212.7240 338.6
[M]+ 1191.7488 313.4
[M]- 1191.7498 313.4
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.