CID 457834

Acsqnypiv

Structural Information

Molecular Formula
C39H59N9O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)C
InChI
InChI=1S/C39H59N9O13/c1-6-20(4)32(37(58)46-31(19(2)3)39(60)61)47-36(57)28-8-7-15-48(28)38(59)26(16-22-9-11-23(51)12-10-22)45-34(55)25(17-30(41)53)44-33(54)24(13-14-29(40)52)43-35(56)27(18-49)42-21(5)50/h9-12,19-20,24-28,31-32,49,51H,6-8,13-18H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,50)(H,43,56)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,60,61)/t20-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKey
AAORXZOHDUGGHI-VFTBAEBHSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

861.4232 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.43048 286.9
[M+Na]+ 884.41242 280.6
[M-H]- 860.41592 292.9
[M+NH4]+ 879.45702 288.1
[M+K]+ 900.38636 280.8
[M+H-H2O]+ 844.42046 262.5
[M+HCOO]- 906.42140 287.9
[M+CH3COO]- 920.43705 290.1
[M+Na-2H]- 882.39787 323.4
[M]+ 861.42265 321.8
[M]- 861.42375 321.8
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.