CID 134825942

Neurotensin-(1-7)

Structural Information

Molecular Formula
C40H59N9O13
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@@H]3CCC(=O)N3
InChI
InChI=1S/C40H59N9O13/c1-21(2)18-27(46-34(55)24-12-14-32(52)43-24)36(57)47-28(19-22-8-10-23(50)11-9-22)37(58)44-25(13-15-33(53)54)35(56)48-29(20-31(42)51)38(59)45-26(6-3-4-16-41)39(60)49-17-5-7-30(49)40(61)62/h8-11,21,24-30,50H,3-7,12-20,41H2,1-2H3,(H2,42,51)(H,43,52)(H,44,58)(H,45,59)(H,46,55)(H,47,57)(H,48,56)(H,53,54)(H,61,62)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKey
BFBHOALZWJNUPJ-FLMSMKGQSA-N
Compound name
(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

873.4232 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.43048 283.1
[M+Na]+ 896.41242 277.8
[M-H]- 872.41592 286.5
[M+NH4]+ 891.45702 283.8
[M+K]+ 912.38636 281.1
[M+H-H2O]+ 856.42046 258.3
[M+HCOO]- 918.42140 283.7
[M+CH3COO]- 932.43705 286.0
[M+Na-2H]- 894.39787 311.4
[M]+ 873.42265 312.4
[M]- 873.42375 312.4
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