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

2
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

patents stripe