CID 5493700

Chembl123106

Structural Information

Molecular Formula
C30H43N7O8
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CN1C(=O)C2=CC=CC=C2C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C30H43N7O8/c1-16(2)14-23(33-19(5)38)29(44)32-17(3)26(41)31-18(4)27(42)34-22(12-13-25(40)36(6)7)24(39)15-37-30(45)21-11-9-8-10-20(21)28(43)35-37/h8-11,16-18,22-23H,12-15H2,1-7H3,(H,31,41)(H,32,44)(H,33,38)(H,34,42)(H,35,43)/t17-,18-,22-,23-/m0/s1
InChIKey
SBCPDNIZHLFVQX-PTRHGPIFSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-(1,4-dioxo-3H-phthalazin-2-yl)-N,N-dimethyl-5-oxohexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

629.3173 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.32458 244.3
[M+Na]+ 652.30652 244.7
[M-H]- 628.31002 245.3
[M+NH4]+ 647.35112 248.7
[M+K]+ 668.28046 234.6
[M+H-H2O]+ 612.31456 224.1
[M+HCOO]- 674.31550 220.5
[M+CH3COO]- 688.33115 284.6
[M+Na-2H]- 650.29197 273.1
[M]+ 629.31675 281.8
[M]- 629.31785 281.8
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.