CID 49768148

1-adamantoyl-arg-val-leu-tyr[ch2nh]-phe-glu-ala-nle-nh2

Structural Information

Molecular Formula
C60H92N12O11
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C60H92N12O11/c1-7-8-15-44(51(61)76)68-52(77)36(6)66-53(78)46(21-22-49(74)75)69-55(80)47(29-37-13-10-9-11-14-37)65-33-42(28-38-17-19-43(73)20-18-38)67-56(81)48(24-34(2)3)70-57(82)50(35(4)5)72-54(79)45(16-12-23-64-59(62)63)71-58(83)60-30-39-25-40(31-60)27-41(26-39)32-60/h9-11,13-14,17-20,34-36,39-42,44-48,50,65,73H,7-8,12,15-16,21-33H2,1-6H3,(H2,61,76)(H,66,78)(H,67,81)(H,68,77)(H,69,80)(H,70,82)(H,71,83)(H,72,79)(H,74,75)(H4,62,63,64)/t36-,39?,40?,41?,42-,44-,45-,46-,47-,48-,50-,60?/m0/s1
InChIKey
PJROTIVNFNSUBK-ZKQVREEDSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1156.7008 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.7081 299.7
[M+Na]+ 1179.6900 291.3
[M-H]- 1155.6935 304.2
[M+NH4]+ 1174.7346 300.3
[M+K]+ 1195.6640 294.5
[M+H-H2O]+ 1139.6981 277.5
[M+HCOO]- 1201.6990 299.7
[M+CH3COO]- 1215.7147 301.3
[M+Na-2H]- 1177.6755 346.1
[M]+ 1156.7003 335.1
[M]- 1156.7013 335.1
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.