CID 506731

(3s,6s)-6-acetamido-3-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-ethyl-3-[(2-methoxy-1-methyl-ethyl)amino]-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
C37H62N6O13
SMILES
CC[C@@H](C(=O)C(=O)NC(C)COC)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/C37H62N6O13/c1-11-24(32(50)37(55)38-21(8)17-56-10)40-34(52)26(14-18(2)3)41-35(53)30(19(4)5)43-36(54)31(20(6)7)42-33(51)23(16-29(48)49)15-27(45)25(39-22(9)44)12-13-28(46)47/h18-21,23-26,30-31H,11-17H2,1-10H3,(H,38,55)(H,39,44)(H,40,52)(H,41,53)(H,42,51)(H,43,54)(H,46,47)(H,48,49)/t21?,23-,24-,25-,26-,30-,31-/m0/s1
InChIKey
LIBXSAUTJKHWLR-JZNGUBCISA-N
Compound name
(3S,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-(1-methoxypropan-2-ylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.4375 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.44478 270.1
[M+Na]+ 821.42672 264.4
[M-H]- 797.43022 277.8
[M+NH4]+ 816.47132 272.0
[M+K]+ 837.40066 257.8
[M+H-H2O]+ 781.43476 249.1
[M+HCOO]- 843.43570 272.6
[M+CH3COO]- 857.45135 311.3
[M+Na-2H]- 819.41217 310.2
[M]+ 798.43695 307.6
[M]- 798.43805 307.6
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.