CID 102529339

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

Structural Information

Molecular Formula
C27H47NO6S
SMILES
C[C@H](CCC(=O)N(C)CCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H47NO6S/c1-17(5-10-25(31)28(4)13-14-35(32,33)34)21-8-9-22-20-7-6-18-15-19(29)11-12-26(18,2)23(20)16-24(30)27(21,22)3/h17-24,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKey
XCQDQQXFEPSKAJ-DIENXTIDSA-N
Compound name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-methylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.31244 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.31972 218.1
[M+Na]+ 536.30166 216.6
[M-H]- 512.30516 216.4
[M+NH4]+ 531.34626 231.2
[M+K]+ 552.27560 214.0
[M+H-H2O]+ 496.30970 215.3
[M+HCOO]- 558.31064 214.1
[M+CH3COO]- 572.32629 243.3
[M+Na-2H]- 534.28711 215.6
[M]+ 513.31189 215.8
[M]- 513.31299 215.8
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.