CID 163036033

(3s,5s,6s,8s,9r,10s,13r,14s,15r,17r)-10,13-dimethyl-17-[(2r,5s)-6-methyl-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol

Structural Information

Molecular Formula
C33H58O10
SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2C[C@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)C)O
InChI
InChI=1S/C33H58O10/c1-16(2)23(42-30-28(40)27(39)26(38)24(15-34)43-30)7-6-17(3)19-13-21(36)29-32(19,5)11-9-25-31(4)10-8-18(35)12-20(31)22(37)14-33(25,29)41/h16-30,34-41H,6-15H2,1-5H3/t17-,18+,19-,20-,21-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+/m1/s1
InChIKey
NJUBTRJEDROBQK-RPXCZLKLSA-N
Compound name
(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.403 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.41028 241.8
[M+Na]+ 637.39222 244.5
[M-H]- 613.39572 237.9
[M+NH4]+ 632.43682 242.4
[M+K]+ 653.36616 241.2
[M+H-H2O]+ 597.40026 244.7
[M+HCOO]- 659.40120 244.3
[M+CH3COO]- 673.41685 258.0
[M+Na-2H]- 635.37767 262.4
[M]+ 614.40245 247.3
[M]- 614.40355 247.3
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

No patent data available for this compound.