CID 469577

11-aminoundecanoyl-d-ser-d-lys-leu-nh2

Structural Information

Molecular Formula
C26H52N6O5
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)CCCCCCCCCCN
InChI
InChI=1S/C26H52N6O5/c1-19(2)17-21(24(29)35)32-25(36)20(13-10-12-16-28)31-26(37)22(18-33)30-23(34)14-9-7-5-3-4-6-8-11-15-27/h19-22,33H,3-18,27-28H2,1-2H3,(H2,29,35)(H,30,34)(H,31,37)(H,32,36)/t20-,21+,22-/m1/s1
InChIKey
UQHVYWHJXJHNDJ-BHIFYINESA-N
Compound name
11-amino-N-[(2R)-1-[[(2R)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]undecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.3999 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.40718 227.5
[M+Na]+ 551.38912 242.1
[M-H]- 527.39262 236.8
[M+NH4]+ 546.43372 229.1
[M+K]+ 567.36306 235.4
[M+H-H2O]+ 511.39716 224.2
[M+HCOO]- 573.39810 209.1
[M+CH3COO]- 587.41375 265.7
[M+Na-2H]- 549.37457 217.8
[M]+ 528.39935 210.4
[M]- 528.40045 210.4
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.