CID 16072301

Ile-arg-lys-ile-leu-(s)phe-leu-asp-gly-ile-oh

Structural Information

Molecular Formula
C56H96N14O13S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O)SC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)CC)N
InChI
InChI=1S/C56H96N14O13S/c1-11-32(8)43(58)51(79)64-37(23-19-25-61-56(59)60)47(75)63-36(22-17-18-24-57)48(76)69-44(33(9)12-2)52(80)66-39(27-31(6)7)50(78)70-54(84-35-20-15-14-16-21-35)53(81)67-38(26-30(4)5)49(77)65-40(28-42(72)73)46(74)62-29-41(71)68-45(55(82)83)34(10)13-3/h14-16,20-21,30-34,36-40,43-45,54H,11-13,17-19,22-29,57-58H2,1-10H3,(H,62,74)(H,63,75)(H,64,79)(H,65,77)(H,66,80)(H,67,81)(H,68,71)(H,69,76)(H,70,78)(H,72,73)(H,82,83)(H4,59,60,61)/t32?,33-,34-,36-,37-,38-,39-,40-,43-,44-,45-,54+/m0/s1
InChIKey
PPLDZFYMGUBJJU-XQTQZUGASA-N
Compound name
(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-phenylsulfanylacetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1204.7002 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1205.7075 357.1
[M+Na]+ 1227.6894 346.3
[M-H]- 1203.6929 366.3
[M+NH4]+ 1222.7340 356.9
[M+K]+ 1243.6634 345.7
[M+H-H2O]+ 1187.6975 330.8
[M+HCOO]- 1249.6984 354.6
[M+CH3COO]- 1263.7141 354.5
[M+Na-2H]- 1225.6749 404.8
[M]+ 1204.6997 389.3
[M]- 1204.7007 389.3
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.