CID 463478

174740-47-7

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)NCCCCCCCC(=O)NC(C)(C)C(=O)O
InChI
InChI=1S/C42H70N2O5/c1-27(2)28-18-23-42(35(47)43-26-14-12-10-11-13-15-33(46)44-38(5,6)36(48)49)25-24-40(8)29(34(28)42)16-17-31-39(7)21-20-32(45)37(3,4)30(39)19-22-41(31,40)9/h28-32,34,45H,1,10-26H2,2-9H3,(H,43,47)(H,44,46)(H,48,49)/t28-,29+,30-,31+,32-,34+,39-,40+,41+,42-/m0/s1
InChIKey
GWZCJIKOXNDUHT-UEUMHGACSA-N
Compound name
2-[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

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.53578 259.9
[M+Na]+ 705.51772 256.4
[M-H]- 681.52122 256.5
[M+NH4]+ 700.56232 271.7
[M+K]+ 721.49166 252.0
[M+H-H2O]+ 665.52576 255.9
[M+HCOO]- 727.52670 252.0
[M+CH3COO]- 741.54235 282.5
[M+Na-2H]- 703.50317 254.6
[M]+ 682.52795 253.7
[M]- 682.52905 253.7
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.