CID 3010302

C60-glycyl-l-asparagine

Structural Information

Molecular Formula
C38H21N3O4
SMILES
C1C2=C3C4=C1C=C5C=CC6=C7C5=C4C8=C7C9=C(C6NCC(=O)N[C@@H](CC(=O)N)C(=O)O)C=C1C9=C4C8=C3C3=C4C(=C1)C=CC3=C2
InChI
InChI=1S/C38H21N3O4/c39-21(42)10-20(38(44)45)41-22(43)11-40-37-18-4-3-14-6-16-8-15-5-12-1-2-13-7-17-9-19(37)30-28(17)32-24(13)23(12)31-26(15)27(16)33-25(14)29(18)34(30)36(33)35(31)32/h1-7,9,20,37,40H,8,10-11H2,(H2,39,42)(H,41,43)(H,44,45)/t20-,37?/m0/s1
InChIKey
JNMRBQMBSSWGPV-PTJRXNEBSA-N
Compound name
(2S)-4-amino-2-[[2-(4-dodecacyclo[15.13.1.13,26.05,25.08,24.010,22.012,21.014,19.018,29.020,28.023,27.030,32]dotriaconta-1,3(32),5(25),6,8,10(22),12(21),13,15,17(31),18,20(28),23,26,29-pentadecaenylamino)acetyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.1532 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.16048 193.6
[M+Na]+ 606.14242 190.4
[M-H]- 582.14592 196.4
[M+NH4]+ 601.18702 208.4
[M+K]+ 622.11636 189.3
[M+H-H2O]+ 566.15046 185.6
[M+HCOO]- 628.15140 197.9
[M+CH3COO]- 642.16705 196.8
[M+Na-2H]- 604.12787 195.1
[M]+ 583.15265 206.9
[M]- 583.15375 206.9
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.