CID 3087528

Brn 3575489

Structural Information

Molecular Formula
C27H41NO5S
SMILES
CCN(CC)C(=O)CSCC(=O)[C@]1(CCC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)CC[C@]34C)O)C)O
InChI
InChI=1S/C27H41NO5S/c1-5-28(6-2)23(32)16-34-15-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19?,20?,21-,24?,25-,26-,27-/m0/s1
InChIKey
AEPCCILPSNUTKH-FNDRNOHDSA-N
Compound name
2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.27054 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.27782 213.5
[M+Na]+ 514.25976 214.8
[M-H]- 490.26326 213.9
[M+NH4]+ 509.30436 230.3
[M+K]+ 530.23370 211.2
[M+H-H2O]+ 474.26780 209.5
[M+HCOO]- 536.26874 213.9
[M+CH3COO]- 550.28439 241.5
[M+Na-2H]- 512.24521 211.3
[M]+ 491.26999 213.6
[M]- 491.27109 213.6
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.