CID 129903384

(3s,6r)-6-[(3r,5r,8s,10s,13r,14s,17r)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptane-2,3-diol

Structural Information

Molecular Formula
C31H54O3
SMILES
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC)C)C)C
InChI
InChI=1S/C31H54O3/c1-20(10-13-25(32)28(4,5)33)21-14-18-31(8)23-11-12-24-27(2,3)26(34-9)16-17-29(24,6)22(23)15-19-30(21,31)7/h15,20-21,23-26,32-33H,10-14,16-19H2,1-9H3/t20-,21-,23-,24+,25+,26-,29-,30-,31+/m1/s1
InChIKey
YKYJNGIGJFWUTD-YPHACDOWSA-N
Compound name
(3S,6R)-6-[(3R,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.4073 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.41458 222.6
[M+Na]+ 497.39652 224.9
[M-H]- 473.40002 222.7
[M+NH4]+ 492.44112 242.0
[M+K]+ 513.37046 219.8
[M+H-H2O]+ 457.40456 218.1
[M+HCOO]- 519.40550 222.6
[M+CH3COO]- 533.42115 239.8
[M+Na-2H]- 495.38197 219.1
[M]+ 474.40675 219.4
[M]- 474.40785 219.4
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.