CID 491619

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

Structural Information

Molecular Formula
C38H60N6O10S
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)C(CC(C)C)NS(=O)(=O)C
InChI
InChI=1S/C38H60N6O10S/c1-8-15-27(32(46)35(49)39-22-30(45)42-31(36(50)51)25-16-11-9-12-17-25)40-33(47)28(20-23(2)3)41-37(52)38(6,26-18-13-10-14-19-26)43-34(48)29(21-24(4)5)44-55(7,53)54/h9,11-12,16-17,23-24,26-29,31,44H,8,10,13-15,18-22H2,1-7H3,(H,39,49)(H,40,47)(H,41,52)(H,42,45)(H,43,48)(H,50,51)/t27-,28+,29?,31+,38+/m1/s1
InChIKey
GOHRBHDOZBNJAU-HYRDYDMOSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[[2-(methanesulfonamido)-4-methylpentanoyl]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

792.4092 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.41648 259.8
[M+Na]+ 815.39842 260.8
[M-H]- 791.40192 265.4
[M+NH4]+ 810.44302 263.4
[M+K]+ 831.37236 252.8
[M+H-H2O]+ 775.40646 238.3
[M+HCOO]- 837.40740 264.3
[M+CH3COO]- 851.42305 306.6
[M+Na-2H]- 813.38387 297.6
[M]+ 792.40865 300.7
[M]- 792.40975 300.7
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.