CID 491593

Schembl13708009

Structural Information

Molecular Formula
C38H57N7O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCN(CC2)C(=O)CNC(=O)C)NC(=O)OCC(C)C
InChI
InChI=1S/C38H57N7O11/c1-7-11-27(33(49)36(52)40-19-29(47)43-32(37(53)54)25-12-9-8-10-13-25)41-34(50)28(18-22(2)3)42-35(51)31(44-38(55)56-21-23(4)5)26-14-16-45(17-15-26)30(48)20-39-24(6)46/h8-10,12-13,22-23,26-28,31-32H,7,11,14-21H2,1-6H3,(H,39,46)(H,40,52)(H,41,50)(H,42,51)(H,43,47)(H,44,55)(H,53,54)/t27?,28-,31-,32-/m0/s1
InChIKey
HHYJGQRNNWRRJP-JIWIFKLYSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[1-(2-acetamidoacetyl)piperidin-4-yl]-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

787.4116 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.41888 272.4
[M+Na]+ 810.40082 268.9
[M-H]- 786.40432 275.8
[M+NH4]+ 805.44542 273.8
[M+K]+ 826.37476 262.0
[M+H-H2O]+ 770.40886 249.2
[M+HCOO]- 832.40980 274.3
[M+CH3COO]- 846.42545 309.4
[M+Na-2H]- 808.38627 307.4
[M]+ 787.41105 308.2
[M]- 787.41215 308.2
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

patents stripe