CID 506729

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

Structural Information

Molecular Formula
C41H62N6O12
SMILES
CC[C@@H](C(=O)C(=O)NCCC1=CC=CC=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/C41H62N6O12/c1-9-28(36(54)41(59)42-18-17-26-13-11-10-12-14-26)44-38(56)30(19-22(2)3)45-39(57)34(23(4)5)47-40(58)35(24(6)7)46-37(55)27(21-33(52)53)20-31(49)29(43-25(8)48)15-16-32(50)51/h10-14,22-24,27-30,34-35H,9,15-21H2,1-8H3,(H,42,59)(H,43,48)(H,44,56)(H,45,57)(H,46,55)(H,47,58)(H,50,51)(H,52,53)/t27-,28-,29-,30-,34-,35-/m0/s1
InChIKey
YVIKUWGVFHYMLV-FHPPVMIHSA-N
Compound name
(3S,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)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

830.44257 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.44985 279.7
[M+Na]+ 853.43179 275.8
[M-H]- 829.43529 287.8
[M+NH4]+ 848.47639 282.3
[M+K]+ 869.40573 268.4
[M+H-H2O]+ 813.43983 257.1
[M+HCOO]- 875.44077 282.6
[M+CH3COO]- 889.45642 316.6
[M+Na-2H]- 851.41724 319.4
[M]+ 830.44202 321.4
[M]- 830.44312 321.4
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.