CID 6320062

Chembl121473

Structural Information

Molecular Formula
C30H41N7O8
SMILES
C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CN2C(=O)C3=CC=CC=C3C(=O)N2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C30H41N7O8/c1-15(2)12-23(34-18(5)38)29(44)33-16(3)25(40)32-17(4)26(41)35-22(13-19-10-11-31-27(19)42)24(39)14-37-30(45)21-9-7-6-8-20(21)28(43)36-37/h6-9,15-17,19,22-23H,10-14H2,1-5H3,(H,31,42)(H,32,40)(H,33,44)(H,34,38)(H,35,41)(H,36,43)/t16-,17-,19-,22-,23-/m0/s1
InChIKey
AOJDRYAPCIKYOT-FXDJZMKRSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.30164 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.30892 238.3
[M+Na]+ 650.29086 239.0
[M-H]- 626.29436 237.0
[M+NH4]+ 645.33546 239.7
[M+K]+ 666.26480 232.7
[M+H-H2O]+ 610.29890 217.2
[M+HCOO]- 672.29984 241.0
[M+CH3COO]- 686.31549 276.1
[M+Na-2H]- 648.27631 258.5
[M]+ 627.30109 268.8
[M]- 627.30219 268.8
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.