CID 11876446

128887-42-3

Structural Information

Molecular Formula
C23H33NO6
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CN)O)C)O
InChI
InChI=1S/C23H33NO6/c1-21-7-5-14(25)9-13(21)3-4-15-16-6-8-23(29,18(27)12-30-19(28)11-24)22(16,2)10-17(26)20(15)21/h9,15-17,20,26,29H,3-8,10-12,24H2,1-2H3/t15-,16-,17-,20+,21-,22-,23-/m0/s1
InChIKey
XEXJOPLDBYLHLY-OSKMNGBNSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,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] 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.23077 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.23805 198.8
[M+Na]+ 442.21999 202.6
[M-H]- 418.22349 199.4
[M+NH4]+ 437.26459 217.3
[M+K]+ 458.19393 198.5
[M+H-H2O]+ 402.22803 194.3
[M+HCOO]- 464.22897 204.5
[M+CH3COO]- 478.24462 225.8
[M+Na-2H]- 440.20544 197.6
[M]+ 419.23022 194.0
[M]- 419.23132 194.0
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.