CID 463512

173106-38-2

Structural Information

Molecular Formula
C43H71NO6S
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(=C)CSCC(=O)O)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C43H71NO6S/c1-29(27-51-28-36(48)49)30-18-23-43(38(50)44-26-14-12-10-8-7-9-11-13-15-35(46)47)25-24-41(5)31(37(30)43)16-17-33-40(4)21-20-34(45)39(2,3)32(40)19-22-42(33,41)6/h30-34,37,45H,1,7-28H2,2-6H3,(H,44,50)(H,46,47)(H,48,49)/t30-,31+,32-,33+,34-,37+,40-,41+,42+,43-/m0/s1
InChIKey
MOXUSMLQESTWJB-MEUQDLEQSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-(carboxymethylsulfanyl)prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

729.5002 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.50748 263.6
[M+Na]+ 752.48942 257.9
[M-H]- 728.49292 256.9
[M+NH4]+ 747.53402 273.0
[M+K]+ 768.46336 253.0
[M+H-H2O]+ 712.49746 260.0
[M+HCOO]- 774.49840 250.0
[M+CH3COO]- 788.51405 282.9
[M+Na-2H]- 750.47487 258.3
[M]+ 729.49965 261.9
[M]- 729.50075 261.9
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.