CID 512532

Nh2-asp-glu-leu-glu-cha-abu-oh

Structural Information

Molecular Formula
C33H54N6O13
SMILES
CC[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/C33H54N6O13/c1-4-20(33(51)52)35-32(50)24(15-18-8-6-5-7-9-18)39-30(48)22(11-13-26(42)43)37-31(49)23(14-17(2)3)38-29(47)21(10-12-25(40)41)36-28(46)19(34)16-27(44)45/h17-24H,4-16,34H2,1-3H3,(H,35,50)(H,36,46)(H,37,49)(H,38,47)(H,39,48)(H,40,41)(H,42,43)(H,44,45)(H,51,52)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKey
UWTTZMDVGROAIB-BTNSXGMBSA-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-carboxypropyl]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

742.3749 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.38218 255.7
[M+Na]+ 765.36412 249.6
[M-H]- 741.36762 259.6
[M+NH4]+ 760.40872 256.4
[M+K]+ 781.33806 247.3
[M+H-H2O]+ 725.37216 233.8
[M+HCOO]- 787.37310 257.3
[M+CH3COO]- 801.38875 298.0
[M+Na-2H]- 763.34957 293.5
[M]+ 742.37435 285.4
[M]- 742.37545 285.4
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.