CID 492515

Ac-asp-thr-glu-asp-val-val-pro-azanval-benzyl ester

Structural Information

Molecular Formula
C45H67N9O17
SMILES
CCCN(C(=O)OCC1=CC=CC=C1)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/C45H67N9O17/c1-8-18-54(45(70)71-22-27-13-10-9-11-14-27)52-41(66)31-15-12-19-53(31)44(69)36(24(4)5)50-42(67)35(23(2)3)49-40(65)30(21-34(61)62)48-38(63)28(16-17-32(57)58)47-43(68)37(25(6)55)51-39(64)29(20-33(59)60)46-26(7)56/h9-11,13-14,23-25,28-31,35-37,55H,8,12,15-22H2,1-7H3,(H,46,56)(H,47,68)(H,48,63)(H,49,65)(H,50,67)(H,51,64)(H,52,66)(H,57,58)(H,59,60)(H,61,62)/t25-,28+,29+,30+,31+,35+,36+,37+/m1/s1
InChIKey
ZTXWMSHQWBOWEF-AISMYCKPSA-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-oxo-1-[(2S)-2-[[phenylmethoxycarbonyl(propyl)amino]carbamoyl]pyrrolidin-1-yl]butan-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

1005.4655 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.4728 307.9
[M+Na]+ 1028.4547 298.4
[M-H]- 1004.4582 316.3
[M+NH4]+ 1023.4993 308.2
[M+K]+ 1044.4287 297.1
[M+H-H2O]+ 988.46276 281.8
[M+HCOO]- 1050.4637 307.5
[M+CH3COO]- 1064.4794 309.1
[M+Na-2H]- 1026.4402 345.2
[M]+ 1005.4650 338.8
[M]- 1005.4660 338.8
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.