CID 397618

Nsc705960

Structural Information

Molecular Formula
C42H68O8
SMILES
CC(C)[C@@H]1CC[C@]2([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)COC(=O)CC(C)CC(=O)O
InChI
InChI=1S/C42H68O8/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/h25-32,37H,10-24H2,1-9H3,(H,43,44)(H,45,46)/t26?,27?,28-,29+,30-,31+,32-,37+,39-,40+,41+,42+/m0/s1
InChIKey
AJYDBRDDRQXPJX-QYAQXCKMSA-N
Compound name
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-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

700.4914 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.49868 264.0
[M+Na]+ 723.48062 260.1
[M-H]- 699.48412 260.6
[M+NH4]+ 718.52522 275.0
[M+K]+ 739.45456 258.7
[M+H-H2O]+ 683.48866 260.9
[M+HCOO]- 745.48960 253.0
[M+CH3COO]- 759.50525 280.2
[M+Na-2H]- 721.46607 253.5
[M]+ 700.49085 261.8
[M]- 700.49195 261.8
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.