CID 6483688

Bdbm9721

Structural Information

Molecular Formula
C31H52N6O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)C
InChI
InChI=1S/C31H52N6O10/c1-6-10-20(26(41)30(45)33-15-23(38)34-21(27(32)42)14-24(39)40)35-28(43)22(13-17(2)3)36-29(44)25(19-11-8-7-9-12-19)37-31(46)47-16-18(4)5/h17-22,25H,6-16H2,1-5H3,(H2,32,42)(H,33,45)(H,34,38)(H,35,43)(H,36,44)(H,37,46)(H,39,40)/t20?,21-,22-,25-/m0/s1
InChIKey
WONWAPXHJVPVKM-NWXPOXQNSA-N
Compound name
(3S)-4-amino-3-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.3745 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.38178 250.1
[M+Na]+ 691.36372 246.7
[M-H]- 667.36722 253.1
[M+NH4]+ 686.40832 249.8
[M+K]+ 707.33766 242.7
[M+H-H2O]+ 651.37176 229.4
[M+HCOO]- 713.37270 209.8
[M+CH3COO]- 727.38835 289.4
[M+Na-2H]- 689.34917 287.0
[M]+ 668.37395 283.2
[M]- 668.37505 283.2
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.