CID 101013241

(des-gly10,des-ser4,d-leu6,pro-nhet9)-lhrh

Structural Information

Molecular Formula
C56H79N15O10
SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6
InChI
InChI=1S/C56H79N15O10/c1-6-60-54(80)46-14-10-22-71(46)55(81)40(13-9-21-61-56(57)58)65-49(75)41(23-31(2)3)66-50(76)42(24-32(4)5)67-51(77)43(25-33-15-17-36(72)18-16-33)68-52(78)44(26-34-28-62-38-12-8-7-11-37(34)38)69-53(79)45(27-35-29-59-30-63-35)70-48(74)39-19-20-47(73)64-39/h7-8,11-12,15-18,28-32,39-46,62,72H,6,9-10,13-14,19-27H2,1-5H3,(H,59,63)(H,60,80)(H,64,73)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H4,57,58,61)/t39-,40-,41-,42+,43-,44-,45-,46-/m0/s1
InChIKey
MMKAEZTWGFDHGK-OFHYFIBLSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1121.6134 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1122.6207 322.7
[M+Na]+ 1144.6026 319.9
[M-H]- 1120.6061 325.8
[M+NH4]+ 1139.6472 324.0
[M+K]+ 1160.5766 325.7
[M+H-H2O]+ 1104.6107 294.5
[M+HCOO]- 1166.6116 322.4
[M+CH3COO]- 1180.6273 323.2
[M+Na-2H]- 1142.5881 345.3
[M]+ 1121.6129 361.9
[M]- 1121.6139 361.9
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.