CID 475600

Choco-gln-asn-phe-pro-ile-valnh2

Structural Information

Molecular Formula
C36H53N9O10
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](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C=O
InChI
InChI=1S/C36H53N9O10/c1-5-20(4)30(35(54)43-29(19(2)3)31(39)50)44-34(53)25-12-9-15-45(25)36(55)24(16-21-10-7-6-8-11-21)42-33(52)23(17-27(38)48)41-32(51)22(13-14-26(37)47)40-28(49)18-46/h6-8,10-11,18-20,22-25,29-30H,5,9,12-17H2,1-4H3,(H2,37,47)(H2,38,48)(H2,39,50)(H,40,49)(H,41,51)(H,42,52)(H,43,54)(H,44,53)/t20-,22-,23-,24-,25-,29-,30-/m0/s1
InChIKey
LLNGHNSJWCBOAK-HLAJHOBLSA-N
Compound name
(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-(oxaldehydoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.39154 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.39882 273.0
[M+Na]+ 794.38076 269.1
[M-H]- 770.38426 277.9
[M+NH4]+ 789.42536 275.0
[M+K]+ 810.35470 268.6
[M+H-H2O]+ 754.38880 249.6
[M+HCOO]- 816.38974 275.2
[M+CH3COO]- 830.40539 277.7
[M+Na-2H]- 792.36621 308.4
[M]+ 771.39099 312.6
[M]- 771.39209 312.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.