CID 3013484

Nh2-glu-ser-leu-ala-leu-tyr-lys-ser-leu-gln-cooh

Structural Information

Molecular Formula
C52H86N12O17
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C52H86N12O17/c1-26(2)20-35(60-50(78)39(24-65)63-44(72)32(54)15-18-42(69)70)46(74)56-29(7)43(71)59-36(21-27(3)4)48(76)62-38(23-30-11-13-31(67)14-12-30)49(77)57-33(10-8-9-19-53)45(73)64-40(25-66)51(79)61-37(22-28(5)6)47(75)58-34(52(80)81)16-17-41(55)68/h11-14,26-29,32-40,65-67H,8-10,15-25,53-54H2,1-7H3,(H2,55,68)(H,56,74)(H,57,77)(H,58,75)(H,59,71)(H,60,78)(H,61,79)(H,62,76)(H,63,72)(H,64,73)(H,69,70)(H,80,81)/t29-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
QHRLBJRAHHQYNE-JDEXMCKMSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1150.6234 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1151.6307 337.9
[M+Na]+ 1173.6126 324.2
[M-H]- 1149.6161 346.3
[M+NH4]+ 1168.6572 336.0
[M+K]+ 1189.5866 325.2
[M+H-H2O]+ 1133.6207 310.5
[M+HCOO]- 1195.6216 334.4
[M+CH3COO]- 1209.6373 334.9
[M+Na-2H]- 1171.5981 383.1
[M]+ 1150.6229 357.1
[M]- 1150.6239 357.1
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.