CID 501775

Phch2ch2co-asn-(2s, 3s)-ahpba-pro-ile-nh2

Structural Information

Molecular Formula
C34H46N6O7
SMILES
CC[C@@H](C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C34H46N6O7/c1-3-21(2)29(31(36)44)39-33(46)26-15-10-18-40(26)34(47)30(43)24(19-23-13-8-5-9-14-23)38-32(45)25(20-27(35)41)37-28(42)17-16-22-11-6-4-7-12-22/h4-9,11-14,21,24-26,29-30,43H,3,10,15-20H2,1-2H3,(H2,35,41)(H2,36,44)(H,37,42)(H,38,45)(H,39,46)/t21-,24+,25+,26+,29+,30+/m1/s1
InChIKey
LJEYHYFUTNSCOS-ZRKYLQHWSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.3428 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.35008 250.7
[M+Na]+ 673.33202 252.8
[M-H]- 649.33552 253.6
[M+NH4]+ 668.37662 254.0
[M+K]+ 689.30596 249.4
[M+H-H2O]+ 633.34006 240.2
[M+HCOO]- 695.34100 255.0
[M+CH3COO]- 709.35665 281.8
[M+Na-2H]- 671.31747 279.0
[M]+ 650.34225 289.4
[M]- 650.34335 289.4
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.