CID 163285445

Urea-urethane compound (~80%)

Structural Information

Molecular Formula
C27H34O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C27H34O8/c1-4-27(35-25-22(31)20(29)21(30)23(34-25)24(32)33-3)12-10-19-18-7-5-14-13-15(28)6-8-16(14)17(18)9-11-26(19,27)2/h1,6,8,13,17-23,25,28-31H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+,22-,23+,25+,26+,27+/m1/s1
InChIKey
VTSMRTHVUHLPNJ-UEPAUOGZSA-N
Compound name
methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.22537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.232646 216.3
[M+Na]+ 509.214588 224.8
[M-H]- 485.218094 217.7
[M+NH4]+ 504.259193 227.2
[M+K]+ 525.188528 214.7
[M+H-H2O]+ 469.222630 205.6
[M+HCOO]- 531.223571 214.2
[M+CH3COO]- 545.239221 236.4
[M+Na-2H]- 507.200036 212.5
[M]+ 486.22482142 208.2
[M]- 486.22591858 208.2
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.