CID 71315706

949925-75-1

Structural Information

Molecular Formula
C29H49N3O7
SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCC(=O)O)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N
InChI
InChI=1S/C29H49N3O7/c1-17(2)20(12-19-8-9-24(38-7)25(13-19)39-11-10-26(34)35)14-22(30)23(33)15-21(18(3)4)27(36)32-16-29(5,6)28(31)37/h8-9,13,17-18,20-23,33H,10-12,14-16,30H2,1-7H3,(H2,31,37)(H,32,36)(H,34,35)/t20-,21-,22-,23-/m0/s1
InChIKey
WGLWFINTGGHHBQ-MLCQCVOFSA-N
Compound name
3-[5-[(2S,4S,5S,7S)-4-amino-7-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-methoxyphenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

551.35706 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.364336 213.2
[M+Na]+ 574.346278 224.7
[M-H]- 550.349784 221.7
[M+NH4]+ 569.390883 221.4
[M+K]+ 590.320218 221.4
[M+H-H2O]+ 534.354320 212.5
[M+HCOO]- 596.355261 202.3
[M+CH3COO]- 610.370911 262.9
[M+Na-2H]- 572.331726 204.8
[M]+ 551.35651142 205.7
[M]- 551.35760858 205.7
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.