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

1
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

literature stripe

Patent stripe

patents stripe