CID 397617

Nsc705959

Structural Information

Molecular Formula
C42H66O8
SMILES
CC(CC(=O)O)CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)CC(=O)O)C)C(=C)C
InChI
InChI=1S/C42H66O8/c1-25(2)28-12-17-42(24-49-35(47)22-26(3)20-33(43)44)19-18-40(8)29(37(28)42)10-11-31-39(7)15-14-32(50-36(48)23-27(4)21-34(45)46)38(5,6)30(39)13-16-41(31,40)9/h26-32,37H,1,10-24H2,2-9H3,(H,43,44)(H,45,46)/t26?,27?,28-,29+,30-,31+,32-,37+,39-,40+,41+,42+/m0/s1
InChIKey
MKHAVSJXZZVUPE-QYAQXCKMSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.47577 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.48305 262.4
[M+Na]+ 721.46499 258.8
[M-H]- 697.46849 259.0
[M+NH4]+ 716.50959 273.4
[M+K]+ 737.43893 256.8
[M+H-H2O]+ 681.47303 259.4
[M+HCOO]- 743.47397 251.6
[M+CH3COO]- 757.48962 279.7
[M+Na-2H]- 719.45044 252.1
[M]+ 698.47522 259.6
[M]- 698.47632 259.6
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.