CID 491620

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

Structural Information

Molecular Formula
C38H52N6O10S
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@](C)(C2CCCCC2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C38H52N6O10S/c1-5-12-28(32(46)35(49)40-22-30(45)43-31(36(50)51)24-13-8-6-9-14-24)41-34(48)29(21-23(2)3)42-37(52)38(4,26-15-10-7-11-16-26)44-33(47)25-17-19-27(20-18-25)55(39,53)54/h6,8-9,13-14,17-20,23,26,28-29,31H,5,7,10-12,15-16,21-22H2,1-4H3,(H,40,49)(H,41,48)(H,42,52)(H,43,45)(H,44,47)(H,50,51)(H2,39,53,54)/t28-,29+,31+,38+/m1/s1
InChIKey
UQNARNYNKGXDBV-WICVVRPZSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-sulfamoylbenzoyl)amino]propanoyl]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

784.34656 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.35384 261.2
[M+Na]+ 807.33578 263.8
[M-H]- 783.33928 266.4
[M+NH4]+ 802.38038 265.2
[M+K]+ 823.30972 256.1
[M+H-H2O]+ 767.34382 239.0
[M+HCOO]- 829.34476 266.0
[M+CH3COO]- 843.36041 303.9
[M+Na-2H]- 805.32123 297.2
[M]+ 784.34601 302.6
[M]- 784.34711 302.6
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.