CID 5488862

79645-16-2

Structural Information

Molecular Formula
C29H52N6O9
SMILES
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC[C@@H](C(=O)NC(=O)CN)N)C(=O)O)C(=O)O
InChI
InChI=1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)26(39)34-22(29(43)44)16-17-24(37)33-21(28(41)42)14-12-13-20(31)27(40)35-25(38)18-30/h19-22H,3-18,30-31H2,1-2H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42)(H,43,44)(H,35,38,40)/t19-,20-,21-,22-/m0/s1
InChIKey
NFOZQVZAMTVBKR-CMOCDZPBSA-N
Compound name
(2S,6S)-6-amino-7-[(2-aminoacetyl)amino]-2-[[(4S)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.3796 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.38688 230.4
[M+Na]+ 651.36882 244.4
[M-H]- 627.37232 246.4
[M+NH4]+ 646.41342 238.7
[M+K]+ 667.34276 239.6
[M+H-H2O]+ 611.37686 228.5
[M+HCOO]- 673.37780 205.6
[M+CH3COO]- 687.39345 280.3
[M+Na-2H]- 649.35427 221.8
[M]+ 628.37905 215.4
[M]- 628.38015 215.4
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.