CID 6481512

Bdbm9726

Structural Information

Molecular Formula
C34H57N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1CCCC1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C34H57N5O9/c1-6-12-24(29(41)32(44)35-18-26(40)38-28(33(45)46)23-15-10-11-16-23)36-30(42)25(17-20(2)3)37-31(43)27(22-13-8-7-9-14-22)39-34(47)48-19-21(4)5/h20-25,27-28H,6-19H2,1-5H3,(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
YJMIQFUZBHCYMC-ILXHYJSTSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-cyclopentylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.41565 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.42293 246.8
[M+Na]+ 702.40487 266.1
[M-H]- 678.40837 265.3
[M+NH4]+ 697.44947 263.8
[M+K]+ 718.37881 259.4
[M+H-H2O]+ 662.41291 251.5
[M+HCOO]- 724.41385 230.8
[M+CH3COO]- 738.42950 287.1
[M+Na-2H]- 700.39032 287.0
[M]+ 679.41510 237.2
[M]- 679.41620 237.2
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.