CID 512534

Nh2-asp-glu-leu-glu-cha-nva-oh

Structural Information

Molecular Formula
C34H56N6O13
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C34H56N6O13/c1-4-8-23(34(52)53)38-33(51)25(16-19-9-6-5-7-10-19)40-31(49)22(12-14-27(43)44)37-32(50)24(15-18(2)3)39-30(48)21(11-13-26(41)42)36-29(47)20(35)17-28(45)46/h18-25H,4-17,35H2,1-3H3,(H,36,47)(H,37,50)(H,38,51)(H,39,48)(H,40,49)(H,41,42)(H,43,44)(H,45,46)(H,52,53)/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKey
PXPSRMHBWOTBJI-OOPVGHQCSA-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-carboxybutyl]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

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.39784 258.4
[M+Na]+ 779.37978 252.3
[M-H]- 755.38328 262.3
[M+NH4]+ 774.42438 259.2
[M+K]+ 795.35372 249.9
[M+H-H2O]+ 739.38782 236.5
[M+HCOO]- 801.38876 260.0
[M+CH3COO]- 815.40441 300.4
[M+Na-2H]- 777.36523 296.3
[M]+ 756.39001 288.1
[M]- 756.39111 288.1
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.