CID 16072300

Ile-arg-lys-ile-leu-(s)phe-leu-asp-gly-nh2

Structural Information

Molecular Formula
C50H86N14O11S
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)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/C50H86N14O11S/c1-9-29(7)39(53)46(73)59-33(20-16-22-56-50(54)55)42(69)58-32(19-14-15-21-51)43(70)63-40(30(8)10-2)47(74)61-35(24-28(5)6)45(72)64-49(76-31-17-12-11-13-18-31)48(75)62-34(23-27(3)4)44(71)60-36(25-38(66)67)41(68)57-26-37(52)65/h11-13,17-18,27-30,32-36,39-40,49H,9-10,14-16,19-26,51,53H2,1-8H3,(H2,52,65)(H,57,68)(H,58,69)(H,59,73)(H,60,71)(H,61,74)(H,62,75)(H,63,70)(H,64,72)(H,66,67)(H4,54,55,56)/t29?,30-,32-,33-,34-,35-,36-,39-,40-,49+/m0/s1
InChIKey
IJLAMYHFQDJJKK-OJIMTKRASA-N
Compound name
(3S)-3-[[(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]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1090.6321 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.6394 337.0
[M+Na]+ 1113.6213 328.4
[M-H]- 1089.6248 345.0
[M+NH4]+ 1108.6659 337.8
[M+K]+ 1129.5953 328.6
[M+H-H2O]+ 1073.6294 312.2
[M+HCOO]- 1135.6303 336.0
[M+CH3COO]- 1149.6460 336.5
[M+Na-2H]- 1111.6068 385.1
[M]+ 1090.6316 375.1
[M]- 1090.6326 375.1
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.