CID 463495

174740-57-9

Structural Information

Molecular Formula
C46H78N2O5
SMILES
CC(C)C[C@@H](CCC(=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/C46H78N2O5/c1-30(2)29-32(16-19-39(51)52)48-38(50)15-13-11-10-12-14-28-47-41(53)46-25-20-33(31(3)4)40(46)34-17-18-36-43(7)23-22-37(49)42(5,6)35(43)21-24-45(36,9)44(34,8)26-27-46/h30,32-37,40,49H,3,10-29H2,1-2,4-9H3,(H,47,53)(H,48,50)(H,51,52)/t32-,33+,34-,35+,36-,37+,40-,43+,44-,45-,46+/m1/s1
InChIKey
ZHILRHGTUQVDGQ-HPGDPWOZSA-N
Compound name
(4R)-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]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.59106 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.59834 274.1
[M+Na]+ 761.58028 267.9
[M-H]- 737.58378 269.4
[M+NH4]+ 756.62488 283.2
[M+K]+ 777.55422 263.6
[M+H-H2O]+ 721.58832 269.7
[M+HCOO]- 783.58926 264.3
[M+CH3COO]- 797.60491 294.0
[M+Na-2H]- 759.56573 263.2
[M]+ 738.59051 268.1
[M]- 738.59161 268.1
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.