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 375.4
[M+Na]+ 1535.6977 365.9
[M-H]- 1511.7012 382.5
[M+NH4]+ 1530.7423 373.8
[M+K]+ 1551.6717 369.9
[M+H-H2O]+ 1495.7058 344.4
[M+HCOO]- 1557.7067 370.3
[M+CH3COO]- 1571.7224 369.1
[M+Na-2H]- 1533.6832 413.6
[M]+ 1512.7080 396.0
[M]- 1512.7090 396.0
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.