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 214.5
[M+Na]+ 514.25976 217.7
[M+NH4]+ 509.30436 224.2
[M+K]+ 530.23370 207.9
[M-H]- 490.26326 213.8
[M+Na-2H]- 512.24521 215.2
[M]+ 491.26999 215.2
[M]- 491.27109 215.2
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.