CID 512538

Nh2-asp-gla-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C33H52N6O15S
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](CS)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C33H52N6O15S/c1-15(2)10-20(37-30(48)22(12-17(31(49)50)32(51)52)36-26(44)18(34)13-25(42)43)28(46)35-19(8-9-24(40)41)27(45)38-21(11-16-6-4-3-5-7-16)29(47)39-23(14-55)33(53)54/h15-23,55H,3-14,34H2,1-2H3,(H,35,46)(H,36,44)(H,37,48)(H,38,45)(H,39,47)(H,40,41)(H,42,43)(H,49,50)(H,51,52)(H,53,54)/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
PUMWNUNVZCERKH-LLINQDLYSA-N
Compound name
2-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.3211 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.32838 261.0
[M+Na]+ 827.31032 255.0
[M-H]- 803.31382 267.0
[M+NH4]+ 822.35492 262.4
[M+K]+ 843.28426 252.3
[M+H-H2O]+ 787.31836 239.7
[M+HCOO]- 849.31930 263.1
[M+CH3COO]- 863.33495 266.0
[M+Na-2H]- 825.29577 300.0
[M]+ 804.32055 294.5
[M]- 804.32165 294.5
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.