CID 3006209

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

Structural Information

Molecular Formula
C38H62N6O13
SMILES
CC[C@@H](C(=O)C(=O)NCC1CCCO1)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/C38H62N6O13/c1-9-25(33(51)38(56)39-18-24-11-10-14-57-24)41-35(53)27(15-19(2)3)42-36(54)31(20(4)5)44-37(55)32(21(6)7)43-34(52)23(17-30(49)50)16-28(46)26(40-22(8)45)12-13-29(47)48/h19-21,23-27,31-32H,9-18H2,1-8H3,(H,39,56)(H,40,45)(H,41,53)(H,42,54)(H,43,52)(H,44,55)(H,47,48)(H,49,50)/t23-,24?,25-,26-,27-,31-,32-/m0/s1
InChIKey
FPJVNWUEXQULQG-CCCTVDSRSA-N
Compound name
(3S,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(oxolan-2-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

810.4375 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.44478 279.4
[M+Na]+ 833.42672 273.1
[M-H]- 809.43022 287.3
[M+NH4]+ 828.47132 281.4
[M+K]+ 849.40066 272.3
[M+H-H2O]+ 793.43476 259.0
[M+HCOO]- 855.43570 281.6
[M+CH3COO]- 869.45135 312.7
[M+Na-2H]- 831.41217 316.4
[M]+ 810.43695 316.0
[M]- 810.43805 316.0
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.