CID 463521

173106-54-2

Structural Information

Molecular Formula
C41H71NO3
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)CNCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H71NO3/c1-29(2)30-19-24-41(28-42-27-15-13-11-9-8-10-12-14-16-35(44)45)26-25-39(6)31(36(30)41)17-18-33-38(5)22-21-34(43)37(3,4)32(38)20-23-40(33,39)7/h30-34,36,42-43H,1,8-28H2,2-7H3,(H,44,45)/t30-,31+,32-,33+,34-,36+,38-,39+,40+,41+/m0/s1
InChIKey
LHUVKQWBZICRFR-LCLRTRGPSA-N
Compound name
11-[[(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]methylamino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.5434 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.55068 256.8
[M+Na]+ 648.53262 254.5
[M-H]- 624.53612 254.0
[M+NH4]+ 643.57722 271.4
[M+K]+ 664.50656 246.1
[M+H-H2O]+ 608.54066 248.9
[M+HCOO]- 670.54160 251.0
[M+CH3COO]- 684.55725 270.5
[M+Na-2H]- 646.51807 248.3
[M]+ 625.54285 250.1
[M]- 625.54395 250.1
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.