CID 491570

Schembl13707675

Structural Information

Molecular Formula
C34H49N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC=C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C34H49N5O9/c1-5-13-24(29(41)32(44)35-19-26(40)38-28(33(45)46)23-17-11-8-12-18-23)36-30(42)25(14-6-2)37-31(43)27(22-15-9-7-10-16-22)39-34(47)48-20-21(3)4/h6,8,11-12,17-18,21-22,24-25,27-28H,2,5,7,9-10,13-16,19-20H2,1,3-4H3,(H,35,44)(H,36,42)(H,37,43)(H,38,40)(H,39,47)(H,45,46)/t24?,25-,27-,28-/m0/s1
InChIKey
UBTKBHQGKQFQIU-ILXHYJSTSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]pent-4-enoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

671.353 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.36028 237.7
[M+Na]+ 694.34222 256.7
[M-H]- 670.34572 256.2
[M+NH4]+ 689.38682 253.5
[M+K]+ 710.31616 248.4
[M+H-H2O]+ 654.35026 242.2
[M+HCOO]- 716.35120 226.0
[M+CH3COO]- 730.36685 285.6
[M+Na-2H]- 692.32767 286.4
[M]+ 671.35245 227.6
[M]- 671.35355 227.6
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

patents stripe