CID 463519

173106-46-2

Structural Information

Molecular Formula
C41H69NO4
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)NC(=O)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H69NO4/c1-28(2)29-20-25-41(42-34(44)16-14-12-10-8-9-11-13-15-17-35(45)46)27-26-39(6)30(36(29)41)18-19-32-38(5)23-22-33(43)37(3,4)31(38)21-24-40(32,39)7/h29-33,36,43H,1,8-27H2,2-7H3,(H,42,44)(H,45,46)/t29-,30+,31-,32+,33-,36+,38-,39+,40+,41-/m0/s1
InChIKey
ULGQTYCLGUYEJA-OOIWYLDHSA-N
Compound name
12-[[(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]chrysen-3a-yl]amino]-12-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.52264 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.52992 257.9
[M+Na]+ 662.51186 255.5
[M-H]- 638.51536 255.1
[M+NH4]+ 657.55646 271.8
[M+K]+ 678.48580 248.2
[M+H-H2O]+ 622.51990 251.1
[M+HCOO]- 684.52084 251.4
[M+CH3COO]- 698.53649 272.3
[M+Na-2H]- 660.49731 249.3
[M]+ 639.52209 251.6
[M]- 639.52319 251.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.