CID 491588

Schembl13708005

Structural Information

Molecular Formula
C41H57N7O12S
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)C3=CC=C(C=C3)S(=O)(=O)N)NC(=O)OCC(C)C
InChI
InChI=1S/C41H57N7O12S/c1-6-10-30(35(50)38(53)43-22-32(49)46-34(40(55)56)26-11-8-7-9-12-26)44-36(51)31(21-24(2)3)45-37(52)33(47-41(57)60-23-25(4)5)27-17-19-48(20-18-27)39(54)28-13-15-29(16-14-28)61(42,58)59/h7-9,11-16,24-25,27,30-31,33-34H,6,10,17-23H2,1-5H3,(H,43,53)(H,44,51)(H,45,52)(H,46,49)(H,47,57)(H,55,56)(H2,42,58,59)/t30?,31-,33-,34-/m0/s1
InChIKey
GFBMHFOFRZCAQC-VLQBMIHCSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(2S)-2-(2-methylpropoxycarbonylamino)-2-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]acetyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

871.3786 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.38588 278.1
[M+Na]+ 894.36782 278.2
[M-H]- 870.37132 283.5
[M+NH4]+ 889.41242 281.2
[M+K]+ 910.34176 269.2
[M+H-H2O]+ 854.37586 254.9
[M+HCOO]- 916.37680 281.6
[M+CH3COO]- 930.39245 319.4
[M+Na-2H]- 892.35327 313.6
[M]+ 871.37805 320.1
[M]- 871.37915 320.1
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