CID 491609

(2s)-2-[[2-[[(3r)-3-[[(2s)-2-[[(2s)-2-cyclopentyl-2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C36H48N6O10S
SMILES
CCC[C@H](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](C2CCCC2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C36H48N6O10S/c1-4-10-26(31(44)35(48)38-20-28(43)41-30(36(49)50)23-11-6-5-7-12-23)39-33(46)27(19-21(2)3)40-34(47)29(22-13-8-9-14-22)42-32(45)24-15-17-25(18-16-24)53(37,51)52/h5-7,11-12,15-18,21-22,26-27,29-30H,4,8-10,13-14,19-20H2,1-3H3,(H,38,48)(H,39,46)(H,40,47)(H,41,43)(H,42,45)(H,49,50)(H2,37,51,52)/t26-,27+,29+,30+/m1/s1
InChIKey
MWNAEPHYJPFZJB-QMGVEFKFSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-sulfamoylbenzoyl)amino]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

0
Patents

756.31525 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.32253 261.0
[M+Na]+ 779.30447 263.5
[M-H]- 755.30797 267.5
[M+NH4]+ 774.34907 265.5
[M+K]+ 795.27841 260.0
[M+H-H2O]+ 739.31251 239.1
[M+HCOO]- 801.31345 266.2
[M+CH3COO]- 815.32910 298.2
[M+Na-2H]- 777.28992 294.0
[M]+ 756.31470 304.6
[M]- 756.31580 304.6
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.