CID 197203

Lhrh, phe(2)-pro(3)-phe(6)-

Structural Information

Molecular Formula
C59H80N14O13
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCC(=O)N6
InChI
InChI=1S/C59H80N14O13/c1-34(2)28-41(51(79)66-40(16-9-25-63-59(61)62)57(85)72-26-10-17-46(72)55(83)64-32-48(60)76)67-52(80)42(29-35-12-5-3-6-13-35)68-53(81)43(30-37-19-21-38(75)22-20-37)69-54(82)45(33-74)71-56(84)47-18-11-27-73(47)58(86)44(31-36-14-7-4-8-15-36)70-50(78)39-23-24-49(77)65-39/h3-8,12-15,19-22,34,39-47,74-75H,9-11,16-18,23-33H2,1-2H3,(H2,60,76)(H,64,83)(H,65,77)(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,78)(H,71,84)(H4,61,62,63)/t39-,40-,41-,42+,43-,44+,45-,46-,47-/m0/s1
InChIKey
WYGRGFSYVORMAZ-NIOTWYNPSA-N
Compound name
(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1192.6029 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.6102 331.7
[M+Na]+ 1215.5921 326.1
[M-H]- 1191.5956 337.6
[M+NH4]+ 1210.6367 332.6
[M+K]+ 1231.5661 332.2
[M+H-H2O]+ 1175.6002 301.9
[M+HCOO]- 1237.6011 330.7
[M+CH3COO]- 1251.6168 331.4
[M+Na-2H]- 1213.5776 364.1
[M]+ 1192.6024 365.7
[M]- 1192.6034 365.7
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