CID 131751680

[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate

Structural Information

Molecular Formula
C39H65NO11
SMILES
CC1(C2CCC3=C(C2(CC(C1OC(=O)CC(CC(=O)CNCC(=O)OC)O)O)C)CC(C4(C3(CCC4C(CCC(C(C)(C)O)O)CO)C)C)O)C
InChI
InChI=1S/C39H65NO11/c1-35(2)29-11-10-26-27(17-31(46)39(7)25(13-14-38(26,39)6)22(21-41)9-12-30(45)36(3,4)49)37(29,5)18-28(44)34(35)51-32(47)16-23(42)15-24(43)19-40-20-33(48)50-8/h22-23,25,28-31,34,40-42,44-46,49H,9-21H2,1-8H3
InChIKey
SSGYYGXYMFWIQF-UHFFFAOYSA-N
Compound name
[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

723.45575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.46303 249.1
[M+Na]+ 746.44497 252.9
[M-H]- 722.44847 249.8
[M+NH4]+ 741.48957 251.1
[M+K]+ 762.41891 243.7
[M+H-H2O]+ 706.45301 233.1
[M+HCOO]- 768.45395 252.7
[M+CH3COO]- 782.46960 280.7
[M+Na-2H]- 744.43042 272.3
[M]+ 723.45520 263.0
[M]- 723.45630 263.0
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.