CID 71598209

Aqvsltclvk

Structural Information

Molecular Formula
C46H84N12O14S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C46H84N12O14S/c1-21(2)17-29(39(64)57-34(23(5)6)43(68)51-28(46(71)72)13-11-12-16-47)53-42(67)32(20-73)55-45(70)36(26(10)60)58-40(65)30(18-22(3)4)52-41(66)31(19-59)54-44(69)35(24(7)8)56-38(63)27(14-15-33(49)61)50-37(62)25(9)48/h21-32,34-36,59-60,73H,11-20,47-48H2,1-10H3,(H2,49,61)(H,50,62)(H,51,68)(H,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,63)(H,57,64)(H,58,65)(H,71,72)/t25-,26+,27-,28-,29-,30-,31-,32-,34-,35-,36-/m0/s1
InChIKey
FOTDZIZZENQVDM-XXZXPSQYSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1060.5951 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.6024 330.3
[M+Na]+ 1083.5843 319.3
[M-H]- 1059.5878 339.3
[M+NH4]+ 1078.6289 330.3
[M+K]+ 1099.5583 318.7
[M+H-H2O]+ 1043.5924 306.1
[M+HCOO]- 1105.5933 328.8
[M+CH3COO]- 1119.6090 329.5
[M+Na-2H]- 1081.5698 376.6
[M]+ 1060.5946 362.5
[M]- 1060.5956 362.5
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.