CID 3008544

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-2-[[1-(benzenesulfonylcarbamoyl)cyclopropyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)oxyamino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C44H65N7O16S
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)[C@H](CC(=O)O)NOC(=O)CCC(=O)O
InChI
InChI=1S/C44H65N7O16S/c1-5-26(4)37(42(63)47-31(23-27-12-8-6-9-13-27)41(62)49-44(20-21-44)43(64)51-68(65,66)28-14-10-7-11-15-28)48-39(60)30(22-25(2)3)46-38(59)29(16-17-33(52)53)45-40(61)32(24-35(56)57)50-67-36(58)19-18-34(54)55/h7,10-11,14-15,25-27,29-32,37,50H,5-6,8-9,12-13,16-24H2,1-4H3,(H,45,61)(H,46,59)(H,47,63)(H,48,60)(H,49,62)(H,51,64)(H,52,53)(H,54,55)(H,56,57)/t26-,29-,30+,31+,32+,37+/m1/s1
InChIKey
DUGOHSWEHGKDKZ-WRSBHNQNSA-N
Compound name
(4R)-5-[[(2S)-1-[[(2S,3R)-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-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

979.42084 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.42812 269.6
[M+Na]+ 1002.4101 267.9
[M-H]- 978.41356 277.3
[M+NH4]+ 997.45466 272.2
[M+K]+ 1018.3840 260.9
[M+H-H2O]+ 962.41810 244.8
[M+HCOO]- 1024.4190 272.7
[M+CH3COO]- 1038.4347 275.2
[M+Na-2H]- 1000.3955 310.6
[M]+ 979.42029 302.9
[M]- 979.42139 302.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.