CID 485573

Ac-glu-cha-cys-pro-cha-asp-leu-nh2

Structural Information

Molecular Formula
C43H70N8O12S
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C43H70N8O12S/c1-24(2)19-29(37(44)57)46-41(61)32(22-36(55)56)48-39(59)31(21-27-13-8-5-9-14-27)49-42(62)34-15-10-18-51(34)43(63)33(23-64)50-40(60)30(20-26-11-6-4-7-12-26)47-38(58)28(45-25(3)52)16-17-35(53)54/h24,26-34,64H,4-23H2,1-3H3,(H2,44,57)(H,45,52)(H,46,61)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,53,54)(H,55,56)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
WCLMKRPUNKCLLQ-NXBWRCJVSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

922.4834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.49068 291.7
[M+Na]+ 945.47262 286.6
[M-H]- 921.47612 296.6
[M+NH4]+ 940.51722 293.1
[M+K]+ 961.44656 286.3
[M+H-H2O]+ 905.48066 267.4
[M+HCOO]- 967.48160 292.9
[M+CH3COO]- 981.49725 295.0
[M+Na-2H]- 943.45807 327.7
[M]+ 922.48285 328.1
[M]- 922.48395 328.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.