CID 53477751

(2s,3s,4s,5r,6r)-6-{[(1s,2s,7r,10r,11s,14r,15r)-2,15-dimethyl-14-[(2r)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C32H53NO11S
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI
InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19?,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1
InChIKey
YRKZDONPVFEWNN-CNEWWJQRSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

659.3339 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.34118 242.3
[M+Na]+ 682.32312 245.2
[M-H]- 658.32662 239.3
[M+NH4]+ 677.36772 243.4
[M+K]+ 698.29706 242.1
[M+H-H2O]+ 642.33116 229.1
[M+HCOO]- 704.33210 245.2
[M+CH3COO]- 718.34775 266.9
[M+Na-2H]- 680.30857 262.6
[M]+ 659.33335 252.5
[M]- 659.33445 252.5
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.