CID 16130915

Ac-asp-thr-glu-asp-val-val-pro-azanval-4-nitrophenyl

Structural Information

Molecular Formula
C44H64N10O18
SMILES
CCCN(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H64N10O18/c1-8-17-53(43(69)25-11-13-26(14-12-25)54(71)72)51-40(66)30-10-9-18-52(30)44(70)35(22(4)5)49-41(67)34(21(2)3)48-39(65)29(20-33(61)62)47-37(63)27(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)28(19-32(59)60)45-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
LNKSYCFGGZFXOF-XZGQIACESA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(4-nitrobenzoyl)-propylamino]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1020.44 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.4473 300.5
[M+Na]+ 1043.4292 290.5
[M-H]- 1019.4327 310.7
[M+NH4]+ 1038.4738 301.8
[M+K]+ 1059.4032 290.7
[M+H-H2O]+ 1003.4373 276.5
[M+HCOO]- 1065.4382 301.2
[M+CH3COO]- 1079.4539 302.8
[M+Na-2H]- 1041.4147 346.7
[M]+ 1020.4395 339.8
[M]- 1020.4405 339.8
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.