CID 154731948

(1's,2s,3's,5's,7'r,10'r,12's,14'r,15's,18'r,19'r,22's,23'r)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2h-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one

Structural Information

Molecular Formula
C31H43NO9S
SMILES
C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@@H]4O3)CO)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)NC(=O)CS2
InChI
InChI=1S/C31H43NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,16,18-23,26,33,36-37H,3-8,10-15H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22+,23+,26+,27-,28-,29+,30+,31-/m1/s1
InChIKey
GRINEMOQBRCRRY-OVGHKGCDSA-N
Compound name
(1'S,2S,3'S,5'S,7'R,10'R,12'S,14'R,15'S,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-14'-(hydroxymethyl)-7',18'-dimethyl-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.26587 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.27315 222.5
[M+Na]+ 628.25509 226.0
[M-H]- 604.25859 226.8
[M+NH4]+ 623.29969 235.3
[M+K]+ 644.22903 225.6
[M+H-H2O]+ 588.26313 219.8
[M+HCOO]- 650.26407 209.0
[M+CH3COO]- 664.27972 225.3
[M+Na-2H]- 626.24054 247.0
[M]+ 605.26532 219.4
[M]- 605.26642 219.4
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.