CID 101941270

2-[[(2r,6r)-2-methyl-6-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid

Structural Information

Molecular Formula
C29H51NO7S
SMILES
C[C@H](CCC[C@@H](C)C(=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)O)C)O)O)C
InChI
InChI=1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKey
LUBLVJXOGCYWKT-NDPLYMFXSA-N
Compound name
2-[[(2R,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.3386 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.34588 226.6
[M+Na]+ 580.32782 223.7
[M-H]- 556.33132 221.8
[M+NH4]+ 575.37242 236.6
[M+K]+ 596.30176 220.7
[M+H-H2O]+ 540.33586 224.8
[M+HCOO]- 602.33680 219.1
[M+CH3COO]- 616.35245 249.0
[M+Na-2H]- 578.31327 223.3
[M]+ 557.33805 223.5
[M]- 557.33915 223.5
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.