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]+ 651.350076 250.7
[M+Na]+ 673.332018 252.8
[M-H]- 649.335524 253.6
[M+NH4]+ 668.376623 254.0
[M+K]+ 689.305958 249.4
[M+H-H2O]+ 633.340060 240.2
[M+HCOO]- 695.341001 255.0
[M+CH3COO]- 709.356651 281.8
[M+Na-2H]- 671.317466 279.0
[M]+ 650.34225142 289.4
[M]- 650.34334858 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.