CID 463482

150840-65-6

Structural Information

Molecular Formula
C43H70N2O5
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)NCCCCCCCC(=O)N6CCC[C@H]6C(=O)O
InChI
InChI=1S/C43H70N2O5/c1-28(2)29-18-23-43(38(50)44-26-12-10-8-9-11-15-35(47)45-27-13-14-31(45)37(48)49)25-24-41(6)30(36(29)43)16-17-33-40(5)21-20-34(46)39(3,4)32(40)19-22-42(33,41)7/h29-34,36,46H,1,8-27H2,2-7H3,(H,44,50)(H,48,49)/t29-,30+,31-,32-,33+,34-,36+,40-,41+,42+,43-/m0/s1
InChIKey
VWQVAKKFKMOWQC-LXUHRDAJSA-N
Compound name
(2S)-1-[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]octanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.5285 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.53578 266.6
[M+Na]+ 717.51772 263.0
[M-H]- 693.52122 265.5
[M+NH4]+ 712.56232 278.2
[M+K]+ 733.49166 256.6
[M+H-H2O]+ 677.52576 260.2
[M+HCOO]- 739.52670 257.1
[M+CH3COO]- 753.54235 280.0
[M+Na-2H]- 715.50317 254.3
[M]+ 694.52795 257.9
[M]- 694.52905 257.9
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.