CID 3011622

5-[[(2r,5r,10s,13r,17r)-17-[(1r)-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C35H56O8
SMILES
C[C@H](CCC(C(C)(C)O)O)[C@H]1CCC2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4(C)C)OC(=O)CC(C)(CC(=O)O)O)C)C
InChI
InChI=1S/C35H56O8/c1-20(9-14-27(36)32(4,5)41)22-11-12-23-21-10-13-26-31(2,3)30(40)25(43-29(39)19-33(6,42)18-28(37)38)17-35(26,8)24(21)15-16-34(22,23)7/h20,22-23,25-27,36,41-42H,9-19H2,1-8H3,(H,37,38)/t20-,22-,23?,25-,26+,27?,33?,34-,35-/m1/s1
InChIKey
NHJLBFCMISGBRY-XAPYDCQJSA-N
Compound name
5-[[(2R,5R,10S,13R,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.3975 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.40478 243.9
[M+Na]+ 627.38672 242.4
[M-H]- 603.39022 240.2
[M+NH4]+ 622.43132 254.0
[M+K]+ 643.36066 240.9
[M+H-H2O]+ 587.39476 242.9
[M+HCOO]- 649.39570 237.2
[M+CH3COO]- 663.41135 259.5
[M+Na-2H]- 625.37217 240.1
[M]+ 604.39695 242.8
[M]- 604.39805 242.8
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.