CID 506734

(3s,6s)-6-acetamido-3-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-ethyl-3-morpholino-2,3-dioxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-5-oxo-nonanedioic acid

Structural Information

Molecular Formula
C37H60N6O13
SMILES
CC[C@@H](C(=O)C(=O)N1CCOCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)C)CC(=O)O
InChI
InChI=1S/C37H60N6O13/c1-9-24(32(50)37(55)43-12-14-56-15-13-43)39-34(52)26(16-19(2)3)40-35(53)30(20(4)5)42-36(54)31(21(6)7)41-33(51)23(18-29(48)49)17-27(45)25(38-22(8)44)10-11-28(46)47/h19-21,23-26,30-31H,9-18H2,1-8H3,(H,38,44)(H,39,52)(H,40,53)(H,41,51)(H,42,54)(H,46,47)(H,48,49)/t23-,24-,25-,26-,30-,31-/m0/s1
InChIKey
SHDWRIORNDLZLL-PXQNEPCRSA-N
Compound name
(3S,6S)-6-acetamido-3-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(3S)-1-morpholin-4-yl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.4218 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.42908 274.6
[M+Na]+ 819.41102 267.7
[M-H]- 795.41452 280.0
[M+NH4]+ 814.45562 275.5
[M+K]+ 835.38496 261.6
[M+H-H2O]+ 779.41906 253.8
[M+HCOO]- 841.42000 276.0
[M+CH3COO]- 855.43565 309.2
[M+Na-2H]- 817.39647 310.6
[M]+ 796.42125 309.3
[M]- 796.42235 309.3
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.