CID 101953438

Chebi:136361

Structural Information

Molecular Formula
C29H51NO6S
SMILES
C[C@H](CCC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C29H51NO6S/c1-18(6-5-7-19(2)27(33)30-14-15-37(34,35)36)22-8-9-23-26-24(11-13-29(22,23)4)28(3)12-10-21(31)16-20(28)17-25(26)32/h18-26,31-32H,5-17H2,1-4H3,(H,30,33)(H,34,35,36)/t18-,19-,20+,21-,22-,23+,24+,25-,26+,28+,29-/m1/s1
InChIKey
JPTLXYYSWLLUOV-KTWWJORASA-N
Compound name
2-[[(2R,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]-2-methylheptanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.3437 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.35098 225.5
[M+Na]+ 564.33292 222.7
[M-H]- 540.33642 221.9
[M+NH4]+ 559.37752 236.8
[M+K]+ 580.30686 219.2
[M+H-H2O]+ 524.34096 222.9
[M+HCOO]- 586.34190 219.4
[M+CH3COO]- 600.35755 247.1
[M+Na-2H]- 562.31837 222.1
[M]+ 541.34315 222.2
[M]- 541.34425 222.2
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.