CID 504198

Chembl266222

Structural Information

Molecular Formula
C37H60N8O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C37H60N8O8/c1-6-23(5)30(45-33(48)27(19-22(3)4)43-34(49)29-21-39-17-18-40-29)35(50)44-28(20-24-13-9-8-10-14-24)32(47)41-25(7-2)31(46)36(51)42-26(37(52)53)15-11-12-16-38/h17-18,21-28,30H,6-16,19-20,38H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t23-,25-,26-,27-,28-,30-/m0/s1
InChIKey
PFHINVNYVSTJQP-VAZFOVGVSA-N
Compound name
(2S)-6-amino-2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.4534 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.46068 267.9
[M+Na]+ 767.44262 265.6
[M-H]- 743.44612 268.7
[M+NH4]+ 762.48722 269.1
[M+K]+ 783.41656 258.4
[M+H-H2O]+ 727.45066 244.4
[M+HCOO]- 789.45160 269.7
[M+CH3COO]- 803.46725 303.4
[M+Na-2H]- 765.42807 300.1
[M]+ 744.45285 305.0
[M]- 744.45395 305.0
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.