CID 101514324

Schembl26642700

Structural Information

Molecular Formula
C33H50O11
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC=C2[C@@]1(CCC3=C2C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)O)C)O)O
InChI
InChI=1S/C33H50O11/c1-15(2)6-9-23(36)33(5,42)22-8-7-16-24-17(10-11-31(16,22)3)32(4)13-19(35)20(12-18(32)25(37)27(24)39)43-30-29(41)28(40)26(38)21(14-34)44-30/h7,15,19-23,26,28-30,34-38,40-42H,6,8-14H2,1-5H3/t19-,20+,21+,22-,23+,26+,28-,29+,30+,31-,32+,33+/m0/s1
InChIKey
UVTRNQDEASOAEI-CRTQUAMDSA-N
Compound name
(2S,3R,10R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,6-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

622.3353 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34258 239.6
[M+Na]+ 645.32452 244.2
[M-H]- 621.32802 236.8
[M+NH4]+ 640.36912 241.1
[M+K]+ 661.29846 239.7
[M+H-H2O]+ 605.33256 227.1
[M+HCOO]- 667.33350 243.0
[M+CH3COO]- 681.34915 260.4
[M+Na-2H]- 643.30997 259.0
[M]+ 622.33475 247.4
[M]- 622.33585 247.4
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.