CID 471571

Nh2-gly-glu-asp-leu-ala-phe-cooh

Structural Information

Molecular Formula
C29H42N6O11
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN
InChI
InChI=1S/C29H42N6O11/c1-15(2)11-19(27(43)31-16(3)25(41)35-21(29(45)46)12-17-7-5-4-6-8-17)33-28(44)20(13-24(39)40)34-26(42)18(9-10-23(37)38)32-22(36)14-30/h4-8,15-16,18-21H,9-14,30H2,1-3H3,(H,31,43)(H,32,36)(H,33,44)(H,34,42)(H,35,41)(H,37,38)(H,39,40)(H,45,46)/t16-,18-,19-,20-,21-/m0/s1
InChIKey
HTFCDIKVVINPDY-MQBSTWLZSA-N
Compound name
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.29114 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.29842 243.9
[M+Na]+ 673.28036 241.3
[M-H]- 649.28386 247.8
[M+NH4]+ 668.32496 246.0
[M+K]+ 689.25430 237.5
[M+H-H2O]+ 633.28840 223.0
[M+HCOO]- 695.28934 247.2
[M+CH3COO]- 709.30499 282.7
[M+Na-2H]- 671.26581 280.1
[M]+ 650.29059 279.1
[M]- 650.29169 279.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.