CID 496914

Chembl216598

Structural Information

Molecular Formula
C55H88N2O7
SMILES
CC(C)C[C@@H]([C@@H](CC(=O)OCC1=CC=CC=C1)O)NC(=O)CCCCCCCNC(=O)[C@]23CC[C@H]([C@@H]2[C@H]4CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(CC3)C)C)(C)C)OC(=O)C)C)C(C)C
InChI
InChI=1S/C55H88N2O7/c1-36(2)33-42(43(59)34-48(61)63-35-39-19-15-14-16-20-39)57-47(60)21-17-12-11-13-18-32-56-50(62)55-29-24-40(37(3)4)49(55)41-22-23-45-52(8)27-26-46(64-38(5)58)51(6,7)44(52)25-28-54(45,10)53(41,9)30-31-55/h14-16,19-20,36-37,40-46,49,59H,11-13,17-18,21-35H2,1-10H3,(H,56,62)(H,57,60)/t40-,41+,42-,43+,44-,45+,46-,49+,52-,53+,54+,55-/m0/s1
InChIKey
WFDWSVOAGGIGGA-OHZOPOSRSA-N
Compound name
benzyl (3R,4S)-4-[8-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-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-hydroxy-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

888.6592 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.66648 301.6
[M+Na]+ 911.64842 291.5
[M-H]- 887.65192 299.2
[M+NH4]+ 906.69302 304.0
[M+K]+ 927.62236 291.2
[M+H-H2O]+ 871.65646 294.7
[M+HCOO]- 933.65740 289.8
[M+CH3COO]- 947.67305 318.3
[M+Na-2H]- 909.63387 326.8
[M]+ 888.65865 298.7
[M]- 888.65975 298.7
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

No patent data available for this compound.