CID 5481546

Ksrvlaeams

Structural Information

Molecular Formula
C45H82N14O15S
SMILES
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C45H82N14O15S/c1-22(2)19-30(56-43(72)34(23(3)4)59-40(69)27(12-10-17-50-45(48)49)55-42(71)31(20-60)57-37(66)26(47)11-8-9-16-46)41(70)52-25(6)35(64)53-28(13-14-33(62)63)38(67)51-24(5)36(65)54-29(15-18-75-7)39(68)58-32(21-61)44(73)74/h22-32,34,60-61H,8-21,46-47H2,1-7H3,(H,51,67)(H,52,70)(H,53,64)(H,54,65)(H,55,71)(H,56,72)(H,57,66)(H,58,68)(H,59,69)(H,62,63)(H,73,74)(H4,48,49,50)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,34-/m0/s1
InChIKey
NXDBYUQBGMXNTR-PPWUEVRKSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1090.5804 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.5877 325.4
[M+Na]+ 1113.5696 312.6
[M-H]- 1089.5731 332.2
[M+NH4]+ 1108.6142 323.9
[M+K]+ 1129.5436 315.1
[M+H-H2O]+ 1073.5777 301.0
[M+HCOO]- 1135.5786 322.4
[M+CH3COO]- 1149.5943 323.1
[M+Na-2H]- 1111.5551 371.8
[M]+ 1090.5799 348.2
[M]- 1090.5809 348.2
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.