CID 463488

174740-51-3

Structural Information

Molecular Formula
C42H70N2O5
SMILES
CC(CNC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([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(=C)C)C(=O)O
InChI
InChI=1S/C42H70N2O5/c1-27(2)29-17-22-42(37(49)43-25-13-11-9-10-12-14-34(46)44-26-28(3)36(47)48)24-23-40(7)30(35(29)42)15-16-32-39(6)20-19-33(45)38(4,5)31(39)18-21-41(32,40)8/h28-33,35,45H,1,9-26H2,2-8H3,(H,43,49)(H,44,46)(H,47,48)/t28?,29-,30+,31-,32+,33-,35+,39-,40+,41+,42-/m0/s1
InChIKey
JHXQBQRGJBYTRL-ZNSHGRRPSA-N
Compound name
3-[8-[[(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]octanoylamino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.5285 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.53578 261.0
[M+Na]+ 705.51772 256.9
[M-H]- 681.52122 257.4
[M+NH4]+ 700.56232 272.6
[M+K]+ 721.49166 252.2
[M+H-H2O]+ 665.52576 256.3
[M+HCOO]- 727.52670 253.6
[M+CH3COO]- 741.54235 282.9
[M+Na-2H]- 703.50317 252.5
[M]+ 682.52795 254.4
[M]- 682.52905 254.4
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.