CID 3008543

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-2-[[(1s)-1-(benzenesulfonylcarbamoyl)butyl]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
C45H69N7O16S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@H](C)CC)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/C45H69N7O16S/c1-6-14-30(44(64)52-69(66,67)29-17-12-9-13-18-29)46-41(61)33(24-28-15-10-8-11-16-28)49-45(65)39(27(5)7-2)50-42(62)32(23-26(3)4)48-40(60)31(19-20-35(53)54)47-43(63)34(25-37(57)58)51-68-38(59)22-21-36(55)56/h9,12-13,17-18,26-28,30-34,39,51H,6-8,10-11,14-16,19-25H2,1-5H3,(H,46,61)(H,47,63)(H,48,60)(H,49,65)(H,50,62)(H,52,64)(H,53,54)(H,55,56)(H,57,58)/t27-,30+,31-,32+,33+,34+,39+/m1/s1
InChIKey
HUEFMXCBAYLYBW-ZGXAPWGKSA-N
Compound name
(4R)-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]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

995.45215 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.45943 291.5
[M+Na]+ 1018.4414 286.3
[M-H]- 994.44487 299.3
[M+NH4]+ 1013.4860 293.3
[M+K]+ 1034.4153 280.9
[M+H-H2O]+ 978.44941 267.7
[M+HCOO]- 1040.4504 293.3
[M+CH3COO]- 1054.4660 295.4
[M+Na-2H]- 1016.4268 332.5
[M]+ 995.45160 327.0
[M]- 995.45270 327.0
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.