CID 461857

Nsc630249

Structural Information

Molecular Formula
C41H66O12
SMILES
CC1C(C(C(C(O1)OC2C(C(OC2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7C(CC[C@@]7(CCC6([C@@]5(CCC4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)CO)O)O)O)O
InChI
InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-43)25(37)11-14-40(26,39)7)52-35-33(30(45)24(18-42)51-35)53-34-32(47)31(46)29(44)21(3)50-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21?,22?,23-,24?,25?,26-,27+,28-,29?,30?,31?,32?,33?,34?,35?,37+,38+,39?,40-,41+/m1/s1
InChIKey
IPSGEHUHDIJOIT-NTHDGMCESA-N
Compound name
(3aS,5bR,8R,9S,11aR,11bR,13aR,13bR)-9-[4-hydroxy-5-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.45544 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.46272 275.9
[M+Na]+ 773.44466 278.2
[M-H]- 749.44816 273.6
[M+NH4]+ 768.48926 276.6
[M+K]+ 789.41860 276.5
[M+H-H2O]+ 733.45270 265.4
[M+HCOO]- 795.45364 277.7
[M+CH3COO]- 809.46929 280.8
[M+Na-2H]- 771.43011 292.6
[M]+ 750.45489 279.2
[M]- 750.45599 279.2
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.