CID 501744

Pho-ch2co-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C38H53N7O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)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)COC3=CC=CC=C3)O
InChI
InChI=1S/C38H53N7O9/c1-5-23(4)32(37(52)43-31(22(2)3)34(40)49)44-36(51)28-17-12-18-45(28)38(53)33(48)26(19-24-13-8-6-9-14-24)42-35(50)27(20-29(39)46)41-30(47)21-54-25-15-10-7-11-16-25/h6-11,13-16,22-23,26-28,31-33,48H,5,12,17-21H2,1-4H3,(H2,39,46)(H2,40,49)(H,41,47)(H,42,50)(H,43,52)(H,44,51)/t23-,26+,27+,28+,31+,32+,33+/m1/s1
InChIKey
RKEJIJGTENRVEE-NZLMTWIASA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-phenoxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3905 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.39778 269.1
[M+Na]+ 774.37972 269.0
[M-H]- 750.38322 274.0
[M+NH4]+ 769.42432 272.3
[M+K]+ 790.35366 265.8
[M+H-H2O]+ 734.38776 245.2
[M+HCOO]- 796.38870 272.7
[M+CH3COO]- 810.40435 302.9
[M+Na-2H]- 772.36517 300.9
[M]+ 751.38995 311.1
[M]- 751.39105 311.1
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.