CID 5481087

Lys-ala-arg-val-met-nph-glu-ala-nle-nh2

Structural Information

Molecular Formula
C49H82N14O13S
SMILES
CCCC[C@@H](C(=O)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C49H82N14O13S/c1-8-9-14-34(30(6)64)57-41(67)29(5)56-44(70)36(20-21-39(65)66)59-47(73)38(26-31-16-18-32(19-17-31)63(75)76)61-45(71)37(22-25-77-7)60-48(74)40(27(2)3)62-46(72)35(15-12-24-54-49(52)53)58-42(68)28(4)55-43(69)33(51)13-10-11-23-50/h16-19,27-29,33-38,40H,8-15,20-26,50-51H2,1-7H3,(H,55,69)(H,56,70)(H,57,67)(H,58,68)(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,65,66)(H4,52,53,54)/t28-,29-,33-,34-,35-,36-,37-,38-,40-/m0/s1
InChIKey
MRJKBEGXPFZDPS-BDHQFOJPSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1106.5907 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.5980 324.0
[M+Na]+ 1129.5799 315.4
[M-H]- 1105.5834 332.8
[M+NH4]+ 1124.6245 325.7
[M+K]+ 1145.5539 316.1
[M+H-H2O]+ 1089.5880 301.4
[M+HCOO]- 1151.5889 324.2
[M+CH3COO]- 1165.6046 325.0
[M+Na-2H]- 1127.5654 378.8
[M]+ 1106.5902 367.8
[M]- 1106.5912 367.8
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.