CID 455348

3-hydroxy-2-[[(4r)-4-[(3s,5r,6r,10r,13r,15r,16r,17r)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid

Structural Information

Molecular Formula
C27H47NO10S
SMILES
C[C@H](CCC(=O)NC(CO)CS(=O)(=O)O)[C@H]1[C@H]([C@@H](C2[C@@]1(CCC3C2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O
InChI
InChI=1S/C27H47NO10S/c1-14(4-5-20(32)28-15(12-29)13-39(36,37)38)21-23(33)24(34)22-17-10-19(31)27(35)11-16(30)6-9-26(27,3)18(17)7-8-25(21,22)2/h14-19,21-24,29-31,33-35H,4-13H2,1-3H3,(H,28,32)(H,36,37,38)/t14-,15?,16+,17?,18?,19-,21+,22?,23-,24-,25-,26-,27+/m1/s1
InChIKey
LMBOUEKKMYHDKC-XTLWVPRESA-N
Compound name
3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.29205 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.29933 222.4
[M+Na]+ 600.28127 220.0
[M-H]- 576.28477 214.0
[M+NH4]+ 595.32587 231.3
[M+K]+ 616.25521 218.9
[M+H-H2O]+ 560.28931 223.3
[M+HCOO]- 622.29025 211.5
[M+CH3COO]- 636.30590 246.9
[M+Na-2H]- 598.26672 236.8
[M]+ 577.29150 219.9
[M]- 577.29260 219.9
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

No patent data available for this compound.