CID 512533

Nh2-asp-glu-leu-glu-cha-val-oh

Structural Information

Molecular Formula
C34H56N6O13
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C34H56N6O13/c1-17(2)14-23(38-30(48)21(10-12-25(41)42)36-29(47)20(35)16-27(45)46)32(50)37-22(11-13-26(43)44)31(49)39-24(15-19-8-6-5-7-9-19)33(51)40-28(18(3)4)34(52)53/h17-24,28H,5-16,35H2,1-4H3,(H,36,47)(H,37,50)(H,38,48)(H,39,49)(H,40,51)(H,41,42)(H,43,44)(H,45,46)(H,52,53)/t20-,21-,22-,23-,24-,28-/m0/s1
InChIKey
ICHVDIXDSUZAEI-BIWWIESBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.39056 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.39784 259.4
[M+Na]+ 779.37978 253.1
[M-H]- 755.38328 264.1
[M+NH4]+ 774.42438 260.3
[M+K]+ 795.35372 250.5
[M+H-H2O]+ 739.38782 237.3
[M+HCOO]- 801.38876 261.1
[M+CH3COO]- 815.40441 301.1
[M+Na-2H]- 777.36523 297.9
[M]+ 756.39001 290.6
[M]- 756.39111 290.6
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.