CID 44263374

(1s,2s,5r,7r,9r,10r,11s,14r,15r,16r)-9,16-dihydroxy-2,15-dimethyl-14-[(2r)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5-sulfonic acid

Structural Information

Molecular Formula
C26H45NO9S2
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)S(=O)(=O)O)C)O)O)C
InChI
InChI=1S/C26H45NO9S2/c1-15(4-7-23(30)27-10-11-37(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(38(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26-/m1/s1
InChIKey
IJHJZQKOSUFQCX-WZJRQFJBSA-N
Compound name
(3R,5R,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-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]phenanthrene-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

579.2536 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.26088 217.6
[M+Na]+ 602.24282 215.5
[M+NH4]+ 597.28742 221.7
[M+K]+ 618.21676 211.4
[M-H]- 578.24632 211.6
[M+Na-2H]- 600.22827 215.1
[M]+ 579.25305 215.9
[M]- 579.25415 215.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe