CID 49768145

Nh2-arg-val-leu-tyr[ch2nh]-phe-glu-ala-nle-nh2

Structural Information

Molecular Formula
C49H78N12O10
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)N
InChI
InChI=1S/C49H78N12O10/c1-7-8-16-36(42(51)65)58-43(66)30(6)56-45(68)37(21-22-40(63)64)59-46(69)38(26-31-13-10-9-11-14-31)55-27-33(25-32-17-19-34(62)20-18-32)57-47(70)39(24-28(2)3)60-48(71)41(29(4)5)61-44(67)35(50)15-12-23-54-49(52)53/h9-11,13-14,17-20,28-30,33,35-39,41,55,62H,7-8,12,15-16,21-27,50H2,1-6H3,(H2,51,65)(H,56,68)(H,57,70)(H,58,66)(H,59,69)(H,60,71)(H,61,67)(H,63,64)(H4,52,53,54)/t30-,33-,35-,36-,37-,38-,39-,41-/m0/s1
InChIKey
HJOOXXGKGHQOGO-TXHUOYAMSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-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

994.5964 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.60368 318.1
[M+Na]+ 1017.5856 312.1
[M-H]- 993.58912 325.1
[M+NH4]+ 1012.6302 319.8
[M+K]+ 1033.5596 311.7
[M+H-H2O]+ 977.59366 292.6
[M+HCOO]- 1039.5946 318.6
[M+CH3COO]- 1053.6103 319.8
[M+Na-2H]- 1015.5711 364.9
[M]+ 994.59585 358.8
[M]- 994.59695 358.8
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.