CID 25079046

Lhrh (2-10), trp(6)-

Structural Information

Molecular Formula
C59H77N17O11
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=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)N
InChI
InChI=1S/C59H77N17O11/c1-32(2)21-44(52(81)70-43(13-7-19-65-59(62)63)58(87)76-20-8-14-49(76)57(86)68-29-50(61)79)72-54(83)47(24-35-27-67-42-12-6-4-10-39(35)42)74-53(82)45(22-33-15-17-37(78)18-16-33)73-56(85)48(30-77)75-55(84)46(23-34-26-66-41-11-5-3-9-38(34)41)71-51(80)40(60)25-36-28-64-31-69-36/h3-6,9-12,15-18,26-28,31-32,40,43-49,66-67,77-78H,7-8,13-14,19-25,29-30,60H2,1-2H3,(H2,61,79)(H,64,69)(H,68,86)(H,70,81)(H,71,80)(H,72,83)(H,73,85)(H,74,82)(H,75,84)(H4,62,63,65)/t40-,43-,44-,45-,46-,47+,48-,49-/m0/s1
InChIKey
UWKWVNLFGWKCIA-ZXEZBUDCSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1199.5989 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1200.6062 328.3
[M+Na]+ 1222.5881 325.4
[M-H]- 1198.5916 332.0
[M+NH4]+ 1217.6327 329.7
[M+K]+ 1238.5621 332.7
[M+H-H2O]+ 1182.5962 300.0
[M+HCOO]- 1244.5971 327.7
[M+CH3COO]- 1258.6128 328.1
[M+Na-2H]- 1220.5736 353.6
[M]+ 1199.5984 367.7
[M]- 1199.5994 367.7
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

No patent data available for this compound.