CID 463486

150840-66-7

Structural Information

Molecular Formula
C47H72N2O5
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(CC6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C47H72N2O5/c1-31(2)33-21-26-47(42(54)48-29-15-10-8-9-14-18-39(51)49-35(41(52)53)30-32-16-12-11-13-17-32)28-27-45(6)34(40(33)47)19-20-37-44(5)24-23-38(50)43(3,4)36(44)22-25-46(37,45)7/h11-13,16-17,33-38,40,50H,1,8-10,14-15,18-30H2,2-7H3,(H,48,54)(H,49,51)(H,52,53)/t33-,34+,35?,36-,37+,38-,40+,44-,45+,46+,47-/m0/s1
InChIKey
LHMCMONNODWUPR-GFGMZRIXSA-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]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.5441 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.55138 274.8
[M+Na]+ 767.53332 269.4
[M-H]- 743.53682 273.7
[M+NH4]+ 762.57792 282.9
[M+K]+ 783.50726 264.4
[M+H-H2O]+ 727.54136 266.3
[M+HCOO]- 789.54230 266.9
[M+CH3COO]- 803.55795 292.3
[M+Na-2H]- 765.51877 265.3
[M]+ 744.54355 267.0
[M]- 744.54465 267.0
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.