CID 496915

Dihydro-ic9564

Structural Information

Molecular Formula
C46H80N2O6
SMILES
CC(C)C[C@@H]([C@@H](CC(=O)O)O)NC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([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(C)C
InChI
InChI=1S/C46H80N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-31(30(3)4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h29-37,40,49-50H,10-28H2,1-9H3,(H,47,54)(H,48,51)(H,52,53)/t31-,32+,33-,34+,35-,36+,37-,40+,43-,44+,45+,46-/m0/s1
InChIKey
CEGYRKUHQCXDLN-ZGEYYWTRSA-N
Compound name
(3R,4S)-4-[8-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

756.6016 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.60888 276.8
[M+Na]+ 779.59082 269.5
[M-H]- 755.59432 270.6
[M+NH4]+ 774.63542 284.5
[M+K]+ 795.56476 267.2
[M+H-H2O]+ 739.59886 273.9
[M+HCOO]- 801.59980 264.6
[M+CH3COO]- 815.61545 295.5
[M+Na-2H]- 777.57627 265.6
[M]+ 756.60105 270.9
[M]- 756.60215 270.9
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.