CID 463454

174740-41-1

Structural Information

Molecular Formula
C33H53NO4
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)O)C)C(=O)NCCC(=O)O
InChI
InChI=1S/C33H53NO4/c1-20(2)21-10-16-33(28(38)34-19-13-26(36)37)18-17-31(6)22(27(21)33)8-9-24-30(5)14-12-25(35)29(3,4)23(30)11-15-32(24,31)7/h21-25,27,35H,1,8-19H2,2-7H3,(H,34,38)(H,36,37)/t21-,22+,23-,24+,25-,27+,30-,31+,32+,33-/m0/s1
InChIKey
ADFFYCORFPMQQE-ISCFYSBKSA-N
Compound name
3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

527.39746 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.40474 228.4
[M+Na]+ 550.38668 229.7
[M-H]- 526.39018 227.7
[M+NH4]+ 545.43128 247.2
[M+K]+ 566.36062 223.4
[M+H-H2O]+ 510.39472 222.7
[M+HCOO]- 572.39566 224.8
[M+CH3COO]- 586.41131 250.9
[M+Na-2H]- 548.37213 223.3
[M]+ 527.39691 220.0
[M]- 527.39801 220.0
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.