CID 353257

Nsc608003

Structural Information

Molecular Formula
C34H34N4O8
SMILES
C1=CC=C(C=C1)CC(C(=O)OCN2C(=O)C3C4C=CC(C3C2=O)C5C4C6C5C(=O)N(C6=O)COC(=O)C(CC7=CC=CC=C7)N)N
InChI
InChI=1S/C34H34N4O8/c35-21(13-17-7-3-1-4-8-17)33(43)45-15-37-29(39)25-19-11-12-20(26(25)30(37)40)24-23(19)27-28(24)32(42)38(31(27)41)16-46-34(44)22(36)14-18-9-5-2-6-10-18/h1-12,19-28H,13-16,35-36H2
InChIKey
SXBPNXYVYHMTCJ-UHFFFAOYSA-N
Compound name
[5-[(2-amino-3-phenylpropanoyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.2377 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.24498 246.1
[M+Na]+ 649.22692 240.4
[M-H]- 625.23042 249.2
[M+NH4]+ 644.27152 244.3
[M+K]+ 665.20086 243.3
[M+H-H2O]+ 609.23496 231.3
[M+HCOO]- 671.23590 246.1
[M+CH3COO]- 685.25155 277.9
[M+Na-2H]- 647.21237 238.0
[M]+ 626.23715 256.3
[M]- 626.23825 256.3
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.