CID 454059

Ltlnf

Structural Information

Molecular Formula
C29H46N6O8
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)N)O
InChI
InChI=1S/C29H46N6O8/c1-15(2)11-19(30)25(38)35-24(17(5)36)28(41)33-20(12-16(3)4)26(39)32-21(14-23(31)37)27(40)34-22(29(42)43)13-18-9-7-6-8-10-18/h6-10,15-17,19-22,24,36H,11-14,30H2,1-5H3,(H2,31,37)(H,32,39)(H,33,41)(H,34,40)(H,35,38)(H,42,43)/t17-,19+,20+,21+,22+,24+/m1/s1
InChIKey
YHHIECMTHHXAMG-XXIHBGOKSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.3377 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.34498 243.7
[M+Na]+ 629.32692 243.1
[M-H]- 605.33042 247.9
[M+NH4]+ 624.37152 223.7
[M+K]+ 645.30086 238.7
[M+H-H2O]+ 589.33496 223.2
[M+HCOO]- 651.33590 185.4
[M+CH3COO]- 665.35155 279.1
[M+Na-2H]- 627.31237 280.8
[M]+ 606.33715 284.2
[M]- 606.33825 284.2
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.