CID 90471915

(his(1-me)2)-lhrh trifluoroacetate

Structural Information

Molecular Formula
C56H77N17O13
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)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN(C=N5)C)NC(=O)[C@@H]6CCC(=O)N6
InChI
InChI=1S/C56H77N17O13/c1-30(2)20-39(50(81)67-38(10-6-18-60-56(58)59)55(86)73-19-7-11-44(73)54(85)62-25-45(57)76)66-47(78)26-63-48(79)40(21-31-12-14-34(75)15-13-31)68-53(84)43(28-74)71-51(82)41(22-32-24-61-36-9-5-4-8-35(32)36)69-52(83)42(23-33-27-72(3)29-64-33)70-49(80)37-16-17-46(77)65-37/h4-5,8-9,12-15,24,27,29-30,37-44,61,74-75H,6-7,10-11,16-23,25-26,28H2,1-3H3,(H2,57,76)(H,62,85)(H,63,79)(H,65,77)(H,66,78)(H,67,81)(H,68,84)(H,69,83)(H,70,80)(H,71,82)(H4,58,59,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
YFLBKWJQUAMXST-YTAGXALCSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1195.5886 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.5959 332.0
[M+Na]+ 1218.5778 325.9
[M-H]- 1194.5813 334.9
[M+NH4]+ 1213.6224 331.8
[M+K]+ 1234.5518 333.8
[M+H-H2O]+ 1178.5859 303.3
[M+HCOO]- 1240.5868 329.7
[M+CH3COO]- 1254.6025 330.1
[M+Na-2H]- 1216.5633 357.3
[M]+ 1195.5881 362.6
[M]- 1195.5891 362.6
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.