CID 5493632

Chembl3085530

Structural Information

Molecular Formula
C34H54N10O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)NC(=O)CCC(=O)O
InChI
InChI=1S/C34H54N10O10/c1-7-18(4)28(34(54)39-19(5)29(35)49)43-32(52)23-9-8-12-44(23)25(46)15-37-30(50)20(6)40-31(51)22(13-21-14-36-16-38-21)41-33(53)27(17(2)3)42-24(45)10-11-26(47)48/h14,16-20,22-23,27-28H,7-13,15H2,1-6H3,(H2,35,49)(H,36,38)(H,37,50)(H,39,54)(H,40,51)(H,41,53)(H,42,45)(H,43,52)(H,47,48)/t18-,19-,20-,22-,23-,27-,28-/m0/s1
InChIKey
SXGOOXLMPYQSGU-UPEGCVFZSA-N
Compound name
4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

762.40247 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.40975 267.7
[M+Na]+ 785.39169 263.3
[M-H]- 761.39519 269.8
[M+NH4]+ 780.43629 268.6
[M+K]+ 801.36563 263.8
[M+H-H2O]+ 745.39973 243.8
[M+HCOO]- 807.40067 268.8
[M+CH3COO]- 821.41632 271.4
[M+Na-2H]- 783.37714 293.2
[M]+ 762.40192 302.3
[M]- 762.40302 302.3
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.