CID 3010301

C60-l-arginine

Structural Information

Molecular Formula
C38H24N4O2
SMILES
C1C2=C3C4=C1C=C5C=CC6=C7C5=C4C8=C7C9=C(C6NC(=NCCC[C@@H](C(=O)O)N)N)C=C1C9=C4C8=C3C3=C4C(=C1)C=CC3=C2
InChI
InChI=1S/C38H24N4O2/c39-21(37(43)44)2-1-7-41-38(40)42-36-19-6-5-15-9-17-11-16-8-13-3-4-14-10-18-12-20(36)29-27(18)31-23(14)22(13)30-25(16)26(17)32-24(15)28(19)33(29)35(32)34(30)31/h3-6,8-10,12,21,36H,1-2,7,11,39H2,(H,43,44)(H3,40,41,42)/t21-,36?/m0/s1
InChIKey
XBBDRFNGWBMHAH-IZXVSUCRSA-N
Compound name
(2S)-2-amino-5-[[amino-(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)methylidene]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.18994 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.19722 190.1
[M+Na]+ 591.17916 188.2
[M-H]- 567.18266 193.7
[M+NH4]+ 586.22376 206.2
[M+K]+ 607.15310 185.8
[M+H-H2O]+ 551.18720 181.6
[M+HCOO]- 613.18814 196.9
[M+CH3COO]- 627.20379 194.0
[M+Na-2H]- 589.16461 192.3
[M]+ 568.18939 202.7
[M]- 568.19049 202.7
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.