CID 461193

Ic9563

Structural Information

Molecular Formula
C55H86N2O7
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/C55H86N2O7/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/h14-16,19-20,36,40-46,49,59H,3,11-13,17-18,21-35H2,1-2,4-10H3,(H,56,62)(H,57,60)/t40-,41+,42-,43+,44-,45+,46-,49+,52-,53+,54+,55-/m0/s1
InChIKey
GRKBELBPBMTRAO-OHZOPOSRSA-N
Compound name
benzyl (3R,4S)-4-[8-[[(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]octanoylamino]-3-hydroxy-6-methylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

886.6435 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.65078 300.4
[M+Na]+ 909.63272 290.5
[M-H]- 885.63622 298.0
[M+NH4]+ 904.67732 302.8
[M+K]+ 925.60666 289.6
[M+H-H2O]+ 869.64076 293.5
[M+HCOO]- 931.64170 288.8
[M+CH3COO]- 945.65735 318.0
[M+Na-2H]- 907.61817 325.2
[M]+ 886.64295 296.8
[M]- 886.64405 296.8
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.