CID 507075

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

Structural Information

Molecular Formula
C45H67N7O15S
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](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C45H67N7O15S/c1-5-27(4)38(43(64)49-33(25-28-12-8-6-9-13-28)42(63)51-45(22-23-45)44(65)52-68(66,67)29-14-10-7-11-15-29)50-41(62)32(24-26(2)3)48-40(61)31(17-20-36(56)57)47-39(60)30(16-19-35(54)55)46-34(53)18-21-37(58)59/h7,10-11,14-15,26-28,30-33,38H,5-6,8-9,12-13,16-25H2,1-4H3,(H,46,53)(H,47,60)(H,48,61)(H,49,64)(H,50,62)(H,51,63)(H,52,65)(H,54,55)(H,56,57)(H,58,59)/t27-,30-,31+,32-,33-,38-/m0/s1
InChIKey
YSEUVCSPIXEJNL-CMTRTBNMSA-N
Compound name
(4S)-5-[[(2R)-1-[[(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-carboxy-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

977.4416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.44888 270.7
[M+Na]+ 1000.4308 269.5
[M-H]- 976.43432 278.6
[M+NH4]+ 995.47542 273.6
[M+K]+ 1016.4048 262.3
[M+H-H2O]+ 960.43886 246.0
[M+HCOO]- 1022.4398 274.0
[M+CH3COO]- 1036.4555 276.6
[M+Na-2H]- 998.41627 312.1
[M]+ 977.44105 305.7
[M]- 977.44215 305.7
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.