CID 397627

Nsc705969

Structural Information

Molecular Formula
C44H72N2O6
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)NC(=O)CC(C)(C)CC(=O)O)C)CNC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C44H72N2O6/c1-27(2)28-14-19-44(26-45-33(47)22-38(3,4)24-35(49)50)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)46-34(48)23-39(5,6)25-36(51)52/h28-32,37H,1,12-26H2,2-11H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)/t28-,29+,30-,31+,32-,37+,41-,42+,43+,44+/m0/s1
InChIKey
SJHBLMBZUPRTEU-XQGDTMAASA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(4-carboxy-3,3-dimethylbutanoyl)amino]-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]methylamino]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.53906 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.54634 263.1
[M+Na]+ 747.52828 258.6
[M-H]- 723.53178 259.1
[M+NH4]+ 742.57288 273.0
[M+K]+ 763.50222 256.6
[M+H-H2O]+ 707.53632 261.5
[M+HCOO]- 769.53726 252.5
[M+CH3COO]- 783.55291 290.4
[M+Na-2H]- 745.51373 259.9
[M]+ 724.53851 257.8
[M]- 724.53961 257.8
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.