CID 71598038

Nqvsltclva

Structural Information

Molecular Formula
C44H78N12O15S
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](C)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](CC(=O)N)N)O
InChI
InChI=1S/C44H78N12O15S/c1-18(2)13-26(37(63)55-32(20(5)6)41(67)48-22(9)44(70)71)51-40(66)29(17-72)53-43(69)34(23(10)58)56-38(64)27(14-19(3)4)50-39(65)28(16-57)52-42(68)33(21(7)8)54-36(62)25(11-12-30(46)59)49-35(61)24(45)15-31(47)60/h18-29,32-34,57-58,72H,11-17,45H2,1-10H3,(H2,46,59)(H2,47,60)(H,48,67)(H,49,61)(H,50,65)(H,51,66)(H,52,68)(H,53,69)(H,54,62)(H,55,63)(H,56,64)(H,70,71)/t22-,23+,24-,25-,26-,27-,28-,29-,32-,33-,34-/m0/s1
InChIKey
JIAANUFYMKCQCU-VRSKIQJQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5431 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5504 327.9
[M+Na]+ 1069.5323 316.1
[M-H]- 1045.5358 337.4
[M+NH4]+ 1064.5769 327.7
[M+K]+ 1085.5063 315.7
[M+H-H2O]+ 1029.5404 303.6
[M+HCOO]- 1091.5413 326.2
[M+CH3COO]- 1105.5570 327.0
[M+Na-2H]- 1067.5178 373.8
[M]+ 1046.5426 358.5
[M]- 1046.5436 358.5
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.