CID 463471

150840-55-4

Structural Information

Molecular Formula
C41H68N2O5
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)NCCC(=O)O
InChI
InChI=1S/C41H68N2O5/c1-27(2)28-16-22-41(36(48)43-25-12-10-8-9-11-13-33(45)42-26-19-34(46)47)24-23-39(6)29(35(28)41)14-15-31-38(5)20-18-32(44)37(3,4)30(38)17-21-40(31,39)7/h28-32,35,44H,1,8-26H2,2-7H3,(H,42,45)(H,43,48)(H,46,47)/t28-,29+,30-,31+,32-,35+,38-,39+,40+,41-/m0/s1
InChIKey
ZRKCZIFJTFURSB-CNEDUANUSA-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.5128 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.52008 258.1
[M+Na]+ 691.50202 254.7
[M-H]- 667.50552 254.8
[M+NH4]+ 686.54662 270.3
[M+K]+ 707.47596 249.2
[M+H-H2O]+ 651.51006 252.6
[M+HCOO]- 713.51100 251.9
[M+CH3COO]- 727.52665 279.5
[M+Na-2H]- 689.48747 250.8
[M]+ 668.51225 251.7
[M]- 668.51335 251.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.