CID 463500

174740-61-5

Structural Information

Molecular Formula
C45H68N2O5
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)O)C)C(=O)NCCCCCCCC(=O)NC6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C45H68N2O5/c1-29(2)32-20-25-45(40(52)46-28-12-10-8-9-11-13-37(49)47-31-16-14-30(15-17-31)39(50)51)27-26-43(6)33(38(32)45)18-19-35-42(5)23-22-36(48)41(3,4)34(42)21-24-44(35,43)7/h14-17,32-36,38,48H,1,8-13,18-28H2,2-7H3,(H,46,52)(H,47,49)(H,50,51)/t32-,33+,34-,35+,36-,38+,42-,43+,44+,45-/m0/s1
InChIKey
LYPXIRYNRFZRJX-QJWPZJBRSA-N
Compound name
4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.5128 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.52008 267.8
[M+Na]+ 739.50202 264.5
[M-H]- 715.50552 267.7
[M+NH4]+ 734.54662 277.6
[M+K]+ 755.47596 259.0
[M+H-H2O]+ 699.51006 259.3
[M+HCOO]- 761.51100 261.6
[M+CH3COO]- 775.52665 287.8
[M+Na-2H]- 737.48747 259.7
[M]+ 716.51225 260.5
[M]- 716.51335 260.5
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.