CID 138395273

2-[[(3s)-3-methyl-4-[(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]butanoyl]amino]ethanesulfonic acid

Structural Information

Molecular Formula
C26H45NO7S
SMILES
C[C@@H](C[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)CC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C26H45NO7S/c1-15(11-23(31)27-8-9-35(32,33)34)10-16-4-5-19-24-20(14-22(30)26(16,19)3)25(2)7-6-18(28)12-17(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18+,19-,20-,21+,22-,24-,25-,26+/m0/s1
InChIKey
GMSPTGWSLWZKSF-JLDPGSARSA-N
Compound name
2-[[(3S)-3-methyl-4-[(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]butanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2917 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.298976 215.8
[M+Na]+ 538.280918 214.8
[M-H]- 514.284424 211.8
[M+NH4]+ 533.325523 227.7
[M+K]+ 554.254858 211.3
[M+H-H2O]+ 498.288960 213.9
[M+HCOO]- 560.289901 210.4
[M+CH3COO]- 574.305551 239.6
[M+Na-2H]- 536.266366 214.5
[M]+ 515.29115142 212.4
[M]- 515.29224858 212.4
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.