CID 16051960

Schembl40640

Structural Information

Molecular Formula
C55H101NO14
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2(C)O)C)C)O)(C)O)CC)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)C)N(C)C
InChI
InChI=1S/C55H101NO14/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-43(57)68-47-41(56(12)13)32-36(4)65-52(47)70-50-38(6)46(69-44-34-54(10,64-14)49(60)40(8)66-44)39(7)51(61)67-42(16-2)55(11,63)48(59)37(5)45(58)35(3)33-53(50,9)62/h35-42,44,46-50,52,59-60,62-63H,15-34H2,1-14H3/t35-,36-,37+,38+,39-,40+,41+,42-,44+,46+,47-,48-,49+,50-,52+,53-,54-,55-/m1/s1
InChIKey
ICHUVKHKIVZNJJ-HXFLLBKSSA-N
Compound name
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4307
Patents

999.7222 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.7295 307.5
[M+Na]+ 1022.7114 311.8
[M-H]- 998.71492 305.5
[M+NH4]+ 1017.7560 307.8
[M+K]+ 1038.6854 290.2
[M+H-H2O]+ 982.71946 292.1
[M+HCOO]- 1044.7204 308.3
[M+CH3COO]- 1058.7361 337.7
[M+Na-2H]- 1020.6969 338.6
[M]+ 999.72165 314.8
[M]- 999.72275 314.8
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

patents stripe