CID 101346691

Chebi:182390

Structural Information

Molecular Formula
C26H43NO7S
SMILES
C[C@H](/C=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@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/b7-4+/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1
InChIKey
JZAIXDCPNUAWTQ-KAJAMYNGSA-N
Compound name
2-[[(E,4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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]pent-2-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.276 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.28328 215.3
[M+Na]+ 536.26522 214.7
[M-H]- 512.26872 211.4
[M+NH4]+ 531.30982 227.3
[M+K]+ 552.23916 210.6
[M+H-H2O]+ 496.27326 213.5
[M+HCOO]- 558.27420 210.1
[M+CH3COO]- 572.28985 238.4
[M+Na-2H]- 534.25067 214.1
[M]+ 513.27545 211.2
[M]- 513.27655 211.2
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.