CID 496920

Chembl337401

Structural Information

Molecular Formula
C44H73NO5
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)OC(=O)C)C)C(=O)NCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C44H73NO5/c1-30(2)32-21-26-44(39(48)45-29-17-15-13-11-10-12-14-16-18-37(47)49-9)28-27-42(7)33(38(32)44)19-20-35-41(6)24-23-36(50-31(3)46)40(4,5)34(41)22-25-43(35,42)8/h32-36,38H,1,10-29H2,2-9H3,(H,45,48)/t32-,33+,34-,35+,36-,38+,41-,42+,43+,44-/m0/s1
InChIKey
JJBLQNXRHNJEBX-VYXZDGRQSA-N
Compound name
methyl 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.5489 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.55618 268.4
[M+Na]+ 718.53812 265.1
[M-H]- 694.54162 267.2
[M+NH4]+ 713.58272 281.0
[M+K]+ 734.51206 259.6
[M+H-H2O]+ 678.54616 261.1
[M+HCOO]- 740.54710 263.0
[M+CH3COO]- 754.56275 285.0
[M+Na-2H]- 716.52357 258.8
[M]+ 695.54835 266.1
[M]- 695.54945 266.1
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.