CID 3079501

125850-33-1

Structural Information

Molecular Formula
C29H54N4O9
SMILES
CCCCCCCCCC(CC(=O)N[C@@H](CC(=O)N)C(=O)N(C(CC(C)C)C(OC)OC)C(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C29H54N4O9/c1-6-7-8-9-10-11-12-13-20(34)17-25(36)32-22(18-24(31)35)28(40)33(27(39)21(30)14-15-26(37)38)23(16-19(2)3)29(41-4)42-5/h19-23,29,34H,6-18,30H2,1-5H3,(H2,31,35)(H,32,36)(H,37,38)/t20?,21-,22-,23?/m0/s1
InChIKey
ZXEXGZAWWUUYRF-NULCOVKLSA-N
Compound name
(4S)-4-amino-5-[[(2S)-4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]-(1,1-dimethoxy-4-methylpentan-2-yl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

602.3891 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.39638 234.3
[M+Na]+ 625.37832 247.0
[M-H]- 601.38182 247.0
[M+NH4]+ 620.42292 247.9
[M+K]+ 641.35226 245.2
[M+H-H2O]+ 585.38636 235.8
[M+HCOO]- 647.38730 210.7
[M+CH3COO]- 661.40295 274.3
[M+Na-2H]- 623.36377 225.9
[M]+ 602.38855 225.4
[M]- 602.38965 225.4
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

patents stripe