CID 57051

96310-85-9

Structural Information

Molecular Formula
C29H34N2O3S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N(C)C6=CC=CC=C6)O)C
InChI
InChI=1S/C29H34N2O3S/c1-27-13-11-20(32)15-18(27)9-10-21-22-12-14-29(34,28(22,2)16-23(33)25(21)27)24-17-35-26(30-24)31(3)19-7-5-4-6-8-19/h4-8,15,17,21-22,25,34H,9-14,16H2,1-3H3/t21-,22-,25+,27-,28-,29-/m0/s1
InChIKey
QYLNFLRBVXPMRF-URGFCHFESA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(N-methylanilino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.229 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.23628 215.4
[M+Na]+ 513.21822 221.2
[M-H]- 489.22172 224.5
[M+NH4]+ 508.26282 233.4
[M+K]+ 529.19216 215.3
[M+H-H2O]+ 473.22626 207.1
[M+HCOO]- 535.22720 221.4
[M+CH3COO]- 549.24285 222.4
[M+Na-2H]- 511.20367 212.9
[M]+ 490.22845 214.0
[M]- 490.22955 214.0
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.