CID 463476

174740-63-7

Structural Information

Molecular Formula
C42H70N2O5
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)NCCCCCCCNC(=O)CCCC(=O)O
InChI
InChI=1S/C42H70N2O5/c1-28(2)29-18-23-42(37(49)44-27-12-10-8-9-11-26-43-34(46)14-13-15-35(47)48)25-24-40(6)30(36(29)42)16-17-32-39(5)21-20-33(45)38(3,4)31(39)19-22-41(32,40)7/h29-33,36,45H,1,8-27H2,2-7H3,(H,43,46)(H,44,49)(H,47,48)/t29-,30+,31-,32+,33-,36+,39-,40+,41+,42-/m0/s1
InChIKey
XYOWOBSXOPQGFZ-RIAVWORXSA-N
Compound name
5-[7-[[(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]heptylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.5285 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.53578 261.5
[M+Na]+ 705.51772 257.7
[M-H]- 681.52122 258.0
[M+NH4]+ 700.56232 273.2
[M+K]+ 721.49166 252.1
[M+H-H2O]+ 665.52576 256.0
[M+HCOO]- 727.52670 255.0
[M+CH3COO]- 741.54235 282.1
[M+Na-2H]- 703.50317 253.9
[M]+ 682.52795 255.4
[M]- 682.52905 255.4
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.