CID 463456

150840-26-9

Structural Information

Molecular Formula
C35H57NO4
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)NCCCCC(=O)O
InChI
InChI=1S/C35H57NO4/c1-22(2)23-13-18-35(30(40)36-21-9-8-10-28(38)39)20-19-33(6)24(29(23)35)11-12-26-32(5)16-15-27(37)31(3,4)25(32)14-17-34(26,33)7/h23-27,29,37H,1,8-21H2,2-7H3,(H,36,40)(H,38,39)/t23-,24+,25-,26+,27-,29+,32-,33+,34+,35-/m0/s1
InChIKey
MLIIQDHFRLLINI-SPODLQDHSA-N
Compound name
5-[[(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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

555.4288 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.43608 236.0
[M+Na]+ 578.41802 236.3
[M-H]- 554.42152 234.7
[M+NH4]+ 573.46262 253.5
[M+K]+ 594.39196 229.8
[M+H-H2O]+ 538.42606 229.9
[M+HCOO]- 600.42700 231.6
[M+CH3COO]- 614.44265 256.3
[M+Na-2H]- 576.40347 229.9
[M]+ 555.42825 228.1
[M]- 555.42935 228.1
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.