CID 3008540

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-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
C37H60N6O15S
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)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/C37H60N6O15S/c1-5-20(4)31(36(55)40-24(16-21-9-7-6-8-10-21)33(52)41-26(18-59)37(56)57)42-34(53)23(15-19(2)3)39-32(51)22(11-12-27(44)45)38-35(54)25(17-29(48)49)43-58-30(50)14-13-28(46)47/h19-26,31,43,59H,5-18H2,1-4H3,(H,38,54)(H,39,51)(H,40,55)(H,41,52)(H,42,53)(H,44,45)(H,46,47)(H,48,49)(H,56,57)/t20-,22-,23+,24+,25+,26+,31+/m1/s1
InChIKey
GGVBBSIGWRXEHH-NXRFPPNLSA-N
Compound name
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

860.3837 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.39098 272.2
[M+Na]+ 883.37292 266.5
[M-H]- 859.37642 278.4
[M+NH4]+ 878.41752 273.7
[M+K]+ 899.34686 262.3
[M+H-H2O]+ 843.38096 250.8
[M+HCOO]- 905.38190 274.2
[M+CH3COO]- 919.39755 313.6
[M+Na-2H]- 881.35837 311.6
[M]+ 860.38315 306.3
[M]- 860.38425 306.3
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.