CID 13989640

Brn 3598546

Structural Information

Molecular Formula
C23H30O6S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CSCC(=O)O)O)C
InChI
InChI=1S/C23H30O6S/c1-21-7-5-14(24)9-13(21)3-4-15-16-6-8-23(29,18(26)11-30-12-19(27)28)22(16,2)10-17(25)20(15)21/h9,15-16,20,29H,3-8,10-12H2,1-2H3,(H,27,28)/t15-,16-,20+,21-,22-,23-/m0/s1
InChIKey
IWKCRBDVDSOWKC-RVVAPLPOSA-N
Compound name
2-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1763 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.18358 199.7
[M+Na]+ 457.16552 204.4
[M+NH4]+ 452.21012 209.5
[M+K]+ 473.13946 194.8
[M-H]- 433.16902 198.0
[M+Na-2H]- 455.15097 200.5
[M]+ 434.17575 200.3
[M]- 434.17685 200.3
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.