CID 9919490

Ovemotide

Structural Information

Molecular Formula
C46H71N9O14
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)O
InChI
InChI=1S/C46H71N9O14/c1-23(2)20-31(50-39(61)29(47)21-27-12-14-28(57)15-13-27)40(62)49-30(16-17-35(59)60)45(67)55-19-9-10-32(55)41(63)48-22-34(58)54-18-8-11-33(54)42(64)51-36(24(3)4)43(65)53-38(26(7)56)44(66)52-37(25(5)6)46(68)69/h12-15,23-26,29-33,36-38,56-57H,8-11,16-22,47H2,1-7H3,(H,48,63)(H,49,62)(H,50,61)(H,51,64)(H,52,66)(H,53,65)(H,59,60)(H,68,69)/t26-,29+,30+,31+,32+,33+,36+,37+,38+/m1/s1
InChIKey
POVNCJSPYFCWJR-USZUGGBUSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4680
Patents

973.512 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.51928 306.3
[M+Na]+ 996.50122 315.6
[M+NH4]+ 991.54582 315.9
[M+K]+ 1012.4752 305.8
[M-H]- 972.50472 310.5
[M+Na-2H]- 994.48667 329.3
[M]+ 973.51145 315.0
[M]- 973.51255 315.0
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

patents stripe