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]+ 552.36434 213.2
[M+Na]+ 574.34628 224.7
[M-H]- 550.34978 221.7
[M+NH4]+ 569.39088 221.4
[M+K]+ 590.32022 221.4
[M+H-H2O]+ 534.35432 212.5
[M+HCOO]- 596.35526 202.3
[M+CH3COO]- 610.37091 262.9
[M+Na-2H]- 572.33173 204.8
[M]+ 551.35651 205.7
[M]- 551.35761 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.