CID 5495662

(3s,6s)-6-acetamido-3-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-ethyl-2,3-dioxo-3-(4-pyridylmethylamino)propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-5-oxo-nonanedioic acid

Structural Information

Molecular Formula
C39H59N7O12
SMILES
CC[C@@H](C(=O)C(=O)NCC1=CC=NC=C1)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/C39H59N7O12/c1-9-26(34(53)39(58)41-19-24-12-14-40-15-13-24)43-36(55)28(16-20(2)3)44-37(56)32(21(4)5)46-38(57)33(22(6)7)45-35(54)25(18-31(51)52)17-29(48)27(42-23(8)47)10-11-30(49)50/h12-15,20-22,25-28,32-33H,9-11,16-19H2,1-8H3,(H,41,58)(H,42,47)(H,43,55)(H,44,56)(H,45,54)(H,46,57)(H,49,50)(H,51,52)/t25-,26-,27-,28-,32-,33-/m0/s1
InChIKey
NWBNQMNJDOFZDK-VJPGGQIVSA-N
Compound name
(3S,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-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

817.4222 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.42948 276.6
[M+Na]+ 840.41142 272.1
[M-H]- 816.41492 283.1
[M+NH4]+ 835.45602 278.5
[M+K]+ 856.38536 264.0
[M+H-H2O]+ 800.41946 253.6
[M+HCOO]- 862.42040 278.9
[M+CH3COO]- 876.43605 314.1
[M+Na-2H]- 838.39687 313.6
[M]+ 817.42165 316.8
[M]- 817.42275 316.8
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.