CID 6483591

Schembl16330062

Structural Information

Molecular Formula
C42H59N3O6
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)CC(=O)O)C)C(=O)ON6C7=CC=CC=C7N=N6
InChI
InChI=1S/C42H59N3O6/c1-25(2)26-16-21-42(36(49)51-45-29-13-11-10-12-28(29)43-44-45)23-22-40(8)27(34(26)42)14-15-31-39(7)19-18-32(50-35(48)37(3,4)24-33(46)47)38(5,6)30(39)17-20-41(31,40)9/h10-13,26-27,30-32,34H,1,14-24H2,2-9H3,(H,46,47)/t26-,27+,30-,31+,32-,34+,39-,40+,41+,42-/m0/s1
InChIKey
GGAHLRYPUHCIDA-USZZMJGBSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(benzotriazol-1-yloxycarbonyl)-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]chrysen-9-yl]oxy]-3,3-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

701.44037 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.44765 264.5
[M+Na]+ 724.42959 265.4
[M-H]- 700.43309 265.7
[M+NH4]+ 719.47419 274.6
[M+K]+ 740.40353 261.2
[M+H-H2O]+ 684.43763 253.6
[M+HCOO]- 746.43857 255.8
[M+CH3COO]- 760.45422 277.8
[M+Na-2H]- 722.41504 258.1
[M]+ 701.43982 262.3
[M]- 701.44092 262.3
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

patents stripe