CID 454058

(ac)leuthrleuasnphe

Structural Information

Molecular Formula
C31H48N6O9
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)NC(=O)C)O
InChI
InChI=1S/C31H48N6O9/c1-16(2)12-21(33-19(6)39)29(43)37-26(18(5)38)30(44)35-22(13-17(3)4)27(41)34-23(15-25(32)40)28(42)36-24(31(45)46)14-20-10-8-7-9-11-20/h7-11,16-18,21-24,26,38H,12-15H2,1-6H3,(H2,32,40)(H,33,39)(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,45,46)/t18-,21+,22+,23+,24+,26+/m1/s1
InChIKey
LMRSQHHTELHNHG-VXCGBPEZSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.34827 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.35555 250.0
[M+Na]+ 671.33749 248.6
[M-H]- 647.34099 255.1
[M+NH4]+ 666.38209 253.0
[M+K]+ 687.31143 243.4
[M+H-H2O]+ 631.34553 229.1
[M+HCOO]- 693.34647 254.0
[M+CH3COO]- 707.36212 286.2
[M+Na-2H]- 669.32294 287.6
[M]+ 648.34772 290.8
[M]- 648.34882 290.8
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.