CID 5481093

Lys-ala-arg-val-leu-phe-glu-ala-nle-gly-nh2

Structural Information

Molecular Formula
C52H88N14O12
SMILES
CCCC[C@@H](C(=O)NCC(=O)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)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/C52H88N14O12/c1-9-10-20-36(46(73)58-28-31(6)67)61-44(71)33(8)60-47(74)38(22-23-41(68)69)63-50(77)40(27-34-17-12-11-13-18-34)64-49(76)39(26-29(2)3)65-51(78)42(30(4)5)66-48(75)37(21-16-25-57-52(55)56)62-43(70)32(7)59-45(72)35(54)19-14-15-24-53/h11-13,17-18,29-30,32-33,35-40,42H,9-10,14-16,19-28,53-54H2,1-8H3,(H,58,73)(H,59,72)(H,60,74)(H,61,71)(H,62,70)(H,63,77)(H,64,76)(H,65,78)(H,66,75)(H,68,69)(H4,55,56,57)/t32-,33-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKey
MNVJFJXDNKGCNO-MNXJNOGFSA-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-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1100.6707 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.6780 332.0
[M+Na]+ 1123.6599 320.9
[M-H]- 1099.6634 339.3
[M+NH4]+ 1118.7045 331.5
[M+K]+ 1139.6339 321.8
[M+H-H2O]+ 1083.6680 305.9
[M+HCOO]- 1145.6689 329.9
[M+CH3COO]- 1159.6846 330.5
[M+Na-2H]- 1121.6454 380.0
[M]+ 1100.6702 362.5
[M]- 1100.6712 362.5
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.