CID 102067553

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

Structural Information

Molecular Formula
C26H41NO6S
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C26H41NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h14,16,19-22,24,29H,4-13,15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey
CVXAKOHZAAGHRM-VOVGUEQVSA-N
Compound name
2-[[(4R)-4-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.26547 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.27275 213.6
[M+Na]+ 518.25469 214.3
[M-H]- 494.25819 212.8
[M+NH4]+ 513.29929 227.6
[M+K]+ 534.22863 210.3
[M+H-H2O]+ 478.26273 210.3
[M+HCOO]- 540.26367 212.8
[M+CH3COO]- 554.27932 238.5
[M+Na-2H]- 516.24014 213.2
[M]+ 495.26492 212.2
[M]- 495.26602 212.2
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.