CID 481434

Chembl73787

Structural Information

Molecular Formula
C42H58N6O13
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C42H58N6O13/c1-7-12-29(42(59)60)44-39(56)32-17-27(61-21-26-15-11-14-25-13-9-10-16-28(25)26)20-48(32)41(58)35(22(3)4)46-40(57)36(23(5)8-2)47-38(55)31(19-34(52)53)45-37(54)30(18-33(50)51)43-24(6)49/h9-11,13-16,22-23,27,29-32,35-36H,7-8,12,17-21H2,1-6H3,(H,43,49)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,50,51)(H,52,53)(H,59,60)/t23-,27+,29-,30-,31-,32-,35-,36-/m0/s1
InChIKey
NEGPXGZLXXYZHW-WWFQIBHQSA-N
Compound name
(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

854.4062 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.41348 280.2
[M+Na]+ 877.39542 277.6
[M-H]- 853.39892 286.3
[M+NH4]+ 872.44002 282.5
[M+K]+ 893.36936 273.2
[M+H-H2O]+ 837.40346 257.2
[M+HCOO]- 899.40440 282.8
[M+CH3COO]- 913.42005 285.3
[M+Na-2H]- 875.38087 311.6
[M]+ 854.40565 317.3
[M]- 854.40675 317.3
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.