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

1
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

patents stripe