CID 5274956

Nh2(ch2)7-ala-gly-ala-val-val-asn-asp-leu

Structural Information

Molecular Formula
C49H79N11O15
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CCCCCCCN
InChI
InChI=1S/C49H79N11O15/c1-25(2)20-35(49(74)75)58-46(71)34(23-39(65)66)56-45(70)33(22-36(51)62)57-47(72)40(26(3)4)60-48(73)41(27(5)6)59-43(68)29(8)53-38(64)24-52-42(67)28(7)54-44(69)32(21-30-15-17-31(61)18-16-30)55-37(63)14-12-10-9-11-13-19-50/h15-18,25-29,32-35,40-41,61H,9-14,19-24,50H2,1-8H3,(H2,51,62)(H,52,67)(H,53,64)(H,54,69)(H,55,63)(H,56,70)(H,57,72)(H,58,71)(H,59,68)(H,60,73)(H,65,66)(H,74,75)/t28-,29-,32-,33-,34-,35-,40-,41-/m0/s1
InChIKey
YTPQNFDGIWPPEV-GIKLBMHFSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1061.5757 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.5830 325.3
[M+Na]+ 1084.5649 314.5
[M-H]- 1060.5684 333.8
[M+NH4]+ 1079.6095 325.1
[M+K]+ 1100.5389 313.4
[M+H-H2O]+ 1044.5730 299.5
[M+HCOO]- 1106.5739 323.9
[M+CH3COO]- 1120.5896 324.8
[M+Na-2H]- 1082.5504 370.7
[M]+ 1061.5752 354.6
[M]- 1061.5762 354.6
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.