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 228.3
[M+Na]+ 628.25509 230.1
[M+NH4]+ 623.29969 239.5
[M+K]+ 644.22903 223.5
[M-H]- 604.25859 232.5
[M+Na-2H]- 626.24054 225.4
[M]+ 605.26532 230.4
[M]- 605.26642 230.4
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.