CID 463463

174740-44-4

Structural Information

Molecular Formula
C43H73NO4
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)NCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C43H73NO4/c1-30(2)31-21-26-43(38(48)44-29-17-15-13-11-9-8-10-12-14-16-18-36(46)47)28-27-41(6)32(37(31)43)19-20-34-40(5)24-23-35(45)39(3,4)33(40)22-25-42(34,41)7/h31-35,37,45H,1,8-29H2,2-7H3,(H,44,48)(H,46,47)/t31-,32+,33-,34+,35-,37+,40-,41+,42+,43-/m0/s1
InChIKey
QAHGUQMAFUOCRE-LBPZTPFYSA-N
Compound name
13-[[(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]tridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.55396 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.56124 265.1
[M+Na]+ 690.54318 261.7
[M-H]- 666.54668 261.7
[M+NH4]+ 685.58778 277.7
[M+K]+ 706.51712 254.1
[M+H-H2O]+ 650.55122 258.0
[M+HCOO]- 712.55216 257.8
[M+CH3COO]- 726.56781 277.6
[M+Na-2H]- 688.52863 255.6
[M]+ 667.55341 259.2
[M]- 667.55451 259.2
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.