CID 156963392

Gamma-melanotropin

Structural Information

Molecular Formula
C72H96N20O15S
SMILES
CC(C)C(C(=NC(CCSC)C(=NCC(=NC(CC1=CN=CN1)C(=NC(CC2=CC=CC=C2)C(=NC(CCCNC(=N)N)C(=NC(CC3=CNC4=CC=CC=C43)C(=NC(CC(=O)O)C(=NC(CCCNC(=N)N)C(=NC(CC5=CC=CC=C5)C(=O)O)O)O)O)O)O)O)O)O)O)N=C(C(CC6=CC=C(C=C6)O)N)O
InChI
InChI=1S/C72H96N20O15S/c1-40(2)60(92-61(97)48(73)30-43-22-24-46(93)25-23-43)69(105)87-52(26-29-108-3)62(98)82-38-58(94)84-55(34-45-37-78-39-83-45)67(103)88-53(31-41-14-6-4-7-15-41)65(101)85-50(20-12-27-79-71(74)75)63(99)89-54(33-44-36-81-49-19-11-10-18-47(44)49)66(102)90-56(35-59(95)96)68(104)86-51(21-13-28-80-72(76)77)64(100)91-57(70(106)107)32-42-16-8-5-9-17-42/h4-11,14-19,22-25,36-37,39-40,48,50-57,60,81,93H,12-13,20-21,26-35,38,73H2,1-3H3,(H,78,83)(H,82,98)(H,84,94)(H,85,101)(H,86,104)(H,87,105)(H,88,103)(H,89,99)(H,90,102)(H,91,100)(H,92,97)(H,95,96)(H,106,107)(H4,74,75,79)(H4,76,77,80)
InChIKey
PMODGWNQRKOJGU-UHFFFAOYSA-N
Compound name
3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-4-[5-carbamimidamido-1-(1-carboxy-2-phenylethyl)imino-1-hydroxypentan-2-yl]imino-4-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

101
References

0
Patents

1512.7085 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1513.7158 388.9
[M+Na]+ 1535.6977 403.9
[M+NH4]+ 1530.7423 405.1
[M+K]+ 1551.6717 388.1
[M-H]- 1511.7012 402.1
[M+Na-2H]- 1533.6832 416.8
[M]+ 1512.7080 405.6
[M]- 1512.7090 405.6
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.