CID 492519

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

Structural Information

Molecular Formula
C45H64N10O16
SMILES
CCCN(C(=O)C1=CC=C(C=C1)C#N)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/C45H64N10O16/c1-8-17-55(44(70)27-13-11-26(21-46)12-14-27)53-41(67)31-10-9-18-54(31)45(71)36(23(4)5)51-42(68)35(22(2)3)50-40(66)30(20-34(62)63)49-38(64)28(15-16-32(58)59)48-43(69)37(24(6)56)52-39(65)29(19-33(60)61)47-25(7)57/h11-14,22-24,28-31,35-37,56H,8-10,15-20H2,1-7H3,(H,47,57)(H,48,69)(H,49,64)(H,50,66)(H,51,68)(H,52,65)(H,53,67)(H,58,59)(H,60,61)(H,62,63)/t24-,28+,29+,30+,31+,35+,36+,37+/m1/s1
InChIKey
NTEASMVUUJNOFR-QDXXLWLMSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(4-cyanobenzoyl)-propylamino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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

1000.4502 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.4575 321.2
[M+Na]+ 1023.4394 311.7
[M-H]- 999.44292 323.1
[M+NH4]+ 1018.4840 319.6
[M+K]+ 1039.4134 309.8
[M+H-H2O]+ 983.44746 296.1
[M+HCOO]- 1045.4484 318.7
[M+CH3COO]- 1059.4641 319.8
[M+Na-2H]- 1021.4249 353.3
[M]+ 1000.4497 348.1
[M]- 1000.4507 348.1
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.