CID 463490

174740-53-5

Structural Information

Molecular Formula
C41H67FN2O5
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(CC(=O)O)F
InChI
InChI=1S/C41H67FN2O5/c1-26(2)27-16-21-41(36(49)43-24-12-10-8-9-11-13-33(46)44-32(42)25-34(47)48)23-22-39(6)28(35(27)41)14-15-30-38(5)19-18-31(45)37(3,4)29(38)17-20-40(30,39)7/h27-32,35,45H,1,8-25H2,2-7H3,(H,43,49)(H,44,46)(H,47,48)/t27-,28+,29-,30+,31-,32?,35+,38-,39+,40+,41-/m0/s1
InChIKey
ONZMOOVHAUZXCM-NSGQPJGBSA-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]-3-fluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.5034 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.51068 261.5
[M+Na]+ 709.49262 258.0
[M-H]- 685.49612 256.8
[M+NH4]+ 704.53722 272.9
[M+K]+ 725.46656 252.9
[M+H-H2O]+ 669.50066 255.9
[M+HCOO]- 731.50160 253.4
[M+CH3COO]- 745.51725 282.6
[M+Na-2H]- 707.47807 252.7
[M]+ 686.50285 253.6
[M]- 686.50395 253.6
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.