CID 54672223

(1s,4r,5r,6r,9r,10s,11r,12s,13r,16r,18s,21r)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-one

Structural Information

Molecular Formula
C32H50O9
SMILES
C[C@@H]1CC(=O)[C@@H]([C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)O
InChI
InChI=1S/C32H50O9/c1-15-12-16(33)24(37)32(39)23(15)28(4)10-11-31-14-30(31)9-8-20(41-25-22(36)21(35)17(34)13-40-25)27(2,3)18(30)6-7-19(31)29(28,5)26(32)38/h15,17-26,34-39H,6-14H2,1-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26-,28-,29-,30-,31+,32-/m1/s1
InChIKey
WTXVPPRUYRPHHB-LSIHZLNKSA-N
Compound name
(1S,4R,5R,6R,9R,10S,11R,12S,13R,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.34546 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.35274 227.8
[M+Na]+ 601.33468 233.1
[M-H]- 577.33818 229.4
[M+NH4]+ 596.37928 238.9
[M+K]+ 617.30862 232.6
[M+H-H2O]+ 561.34272 225.4
[M+HCOO]- 623.34366 215.0
[M+CH3COO]- 637.35931 230.2
[M+Na-2H]- 599.32013 226.7
[M]+ 578.34491 227.4
[M]- 578.34601 227.4
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.