CID 501765

Pyrazine-co-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C35H55N9O8
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](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC=CN=C3)O
InChI
InChI=1S/C35H55N9O8/c1-5-20(4)28(34(51)42-27(19(2)3)30(37)47)43-33(50)25-12-9-15-44(25)35(52)29(46)22(16-21-10-7-6-8-11-21)40-31(48)23(17-26(36)45)41-32(49)24-18-38-13-14-39-24/h13-14,18-23,25,27-29,46H,5-12,15-17H2,1-4H3,(H2,36,45)(H2,37,47)(H,40,48)(H,41,49)(H,42,51)(H,43,50)/t20-,22+,23+,25+,27+,28+,29+/m1/s1
InChIKey
SCKOHCJNHJGVCZ-RQALNXBVSA-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]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]-2-(pyrazine-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.41736 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.42464 262.4
[M+Na]+ 752.40658 259.7
[M-H]- 728.41008 262.4
[M+NH4]+ 747.45118 263.2
[M+K]+ 768.38052 256.5
[M+H-H2O]+ 712.41462 237.7
[M+HCOO]- 774.41556 263.8
[M+CH3COO]- 788.43121 299.3
[M+Na-2H]- 750.39203 289.1
[M]+ 729.41681 298.0
[M]- 729.41791 298.0
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.