CID 502967

Phch2ch2co-n-me-val-ile-nhch[ch2co-n(ch3)2]-co-asp-leu-oh

Structural Information

Molecular Formula
C37H58N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C37H58N6O10/c1-10-23(6)31(41-36(51)32(22(4)5)43(9)28(44)17-16-24-14-12-11-13-15-24)35(50)39-25(19-29(45)42(7)8)33(48)38-26(20-30(46)47)34(49)40-27(37(52)53)18-21(2)3/h11-15,21-23,25-27,31-32H,10,16-20H2,1-9H3,(H,38,48)(H,39,50)(H,40,49)(H,41,51)(H,46,47)(H,52,53)/t23-,25?,26-,27-,31-,32-/m0/s1
InChIKey
FVMOQRNITIGOJN-VUKHEHHTSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-(dimethylamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.42145 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.42873 270.0
[M+Na]+ 769.41067 268.0
[M-H]- 745.41417 277.7
[M+NH4]+ 764.45527 268.0
[M+K]+ 785.38461 259.7
[M+H-H2O]+ 729.41871 248.5
[M+HCOO]- 791.41965 210.5
[M+CH3COO]- 805.43530 306.9
[M+Na-2H]- 767.39612 309.4
[M]+ 746.42090 315.3
[M]- 746.42200 315.3
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.