CID 6479719

Chembl118058

Structural Information

Molecular Formula
C30H40N8O10
SMILES
C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CN2C(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C(=O)N2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C30H40N8O10/c1-14(2)11-21(34-17(5)39)28(44)33-15(3)25(41)32-16(4)26(42)35-20(12-18-9-10-31-27(18)43)23(40)13-37-30(46)19-7-6-8-22(38(47)48)24(19)29(45)36-37/h6-8,14-16,18,20-21H,9-13H2,1-5H3,(H,31,43)(H,32,41)(H,33,44)(H,34,39)(H,35,42)(H,36,45)/t15-,16-,18-,20-,21-/m0/s1
InChIKey
YPDKOVKBNBYIOS-BWOMAWGNSA-N
Compound name
(2S)-2-acetamido-4-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-(5-nitro-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]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

672.28674 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.29402 238.8
[M+Na]+ 695.27596 238.8
[M-H]- 671.27946 240.0
[M+NH4]+ 690.32056 241.5
[M+K]+ 711.24990 233.9
[M+H-H2O]+ 655.28400 219.7
[M+HCOO]- 717.28494 242.8
[M+CH3COO]- 731.30059 274.8
[M+Na-2H]- 693.26141 269.3
[M]+ 672.28619 281.8
[M]- 672.28729 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.