CID 171119600

Cimimanol b

Structural Information

Molecular Formula
C35H56O10
SMILES
C[C@@H]1C[C@](O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)(CO)OC
InChI
InChI=1S/C35H56O10/c1-18-12-35(17-36,41-7)45-21-13-31(5)23-9-8-22-30(3,4)24(44-29-28(40)27(39)20(38)15-42-29)10-11-33(22)16-34(23,33)14-25(43-19(2)37)32(31,6)26(18)21/h18,20-29,36,38-40H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,31+,32-,33-,34+,35+/m1/s1
InChIKey
NQZPXPDAYRPYOC-JKRCDTBMSA-N
Compound name
[(1R,3R,4R,5R,6R,8S,10S,12S,13S,16R,18S,21R)-8-(hydroxymethyl)-8-methoxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.3873 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.39458 236.1
[M+Na]+ 659.37652 239.4
[M-H]- 635.38002 239.6
[M+NH4]+ 654.42112 244.5
[M+K]+ 675.35046 242.6
[M+H-H2O]+ 619.38456 232.7
[M+HCOO]- 681.38550 223.3
[M+CH3COO]- 695.40115 263.9
[M+Na-2H]- 657.36197 235.0
[M]+ 636.38675 240.0
[M]- 636.38785 240.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.