CID 15959290

(2s)-2-[[2-[(2-acetamido-3-methyl-butanoyl)amino]-3-benzyloxy-butanoyl]amino]-4-methyl-n-[(1s)-3-(5-nitro-1,4-dioxo-3h-phthalazin-2-yl)-2-oxo-1-[(2-oxopyrrolidin-3-yl)methyl]propyl]pentanamide

Structural Information

Molecular Formula
C40H52N8O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1CCNC1=O)C(=O)CN2C(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C(=O)N2)NC(=O)C(C(C)OCC4=CC=CC=C4)NC(=O)C(C(C)C)NC(=O)C
InChI
InChI=1S/C40H52N8O11/c1-21(2)17-29(44-39(55)34(23(5)59-20-25-11-8-7-9-12-25)45-38(54)33(22(3)4)42-24(6)49)36(52)43-28(18-26-15-16-41-35(26)51)31(50)19-47-40(56)27-13-10-14-30(48(57)58)32(27)37(53)46-47/h7-14,21-23,26,28-29,33-34H,15-20H2,1-6H3,(H,41,51)(H,42,49)(H,43,52)(H,44,55)(H,45,54)(H,46,53)/t23?,26?,28-,29-,33?,34?/m0/s1
InChIKey
TYWILPQKGVLDRA-GUTSGEMKSA-N
Compound name
(2S)-2-[[2-[(2-acetamido-3-methylbutanoyl)amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.37555 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.38283 260.9
[M+Na]+ 843.36477 261.6
[M-H]- 819.36827 264.9
[M+NH4]+ 838.40937 264.6
[M+K]+ 859.33871 254.8
[M+H-H2O]+ 803.37281 239.8
[M+HCOO]- 865.37375 265.3
[M+CH3COO]- 879.38940 300.7
[M+Na-2H]- 841.35022 294.0
[M]+ 820.37500 310.5
[M]- 820.37610 310.5
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.