CID 507060

(4r)-4-(n-{(1s)-1-[n-((1s)-1-{n-[(1s)-2-cyclohexyl-1-(n-{[n-(phenylsulfonyl)carbamoyl]cyclopropyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-4-(3-carboxypropanoylamino)butanoic acid

Structural Information

Molecular Formula
C40H60N6O12S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)NS(=O)(=O)C3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C40H60N6O12S/c1-5-25(4)34(44-36(53)29(22-24(2)3)42-35(52)28(16-18-32(48)49)41-31(47)17-19-33(50)51)38(55)43-30(23-26-12-8-6-9-13-26)37(54)45-40(20-21-40)39(56)46-59(57,58)27-14-10-7-11-15-27/h7,10-11,14-15,24-26,28-30,34H,5-6,8-9,12-13,16-23H2,1-4H3,(H,41,47)(H,42,52)(H,43,55)(H,44,53)(H,45,54)(H,46,56)(H,48,49)(H,50,51)/t25-,28+,29-,30-,34-/m0/s1
InChIKey
FXKLWTBLHCNIMQ-VEINCKGESA-N
Compound name
(4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-(benzenesulfonylcarbamoyl)cyclopropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

848.399 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.40628 251.9
[M+Na]+ 871.38822 253.9
[M-H]- 847.39172 258.2
[M+NH4]+ 866.43282 255.6
[M+K]+ 887.36216 245.4
[M+H-H2O]+ 831.39626 228.6
[M+HCOO]- 893.39720 256.6
[M+CH3COO]- 907.41285 309.3
[M+Na-2H]- 869.37367 290.6
[M]+ 848.39845 289.3
[M]- 848.39955 289.3
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.