CID 5274954

Ac-tyr-ser-gly-thr-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C45H70N10O17
SMILES
CC[C@H](C)[C@@H](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)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C45H70N10O17/c1-9-22(6)36(43(69)50-28(16-32(46)60)40(66)49-29(17-34(62)63)41(67)51-30(45(71)72)14-20(2)3)55-42(68)35(21(4)5)54-44(70)37(23(7)57)53-33(61)18-47-38(64)31(19-56)52-39(65)27(48-24(8)58)15-25-10-12-26(59)13-11-25/h10-13,20-23,27-31,35-37,56-57,59H,9,14-19H2,1-8H3,(H2,46,60)(H,47,64)(H,48,58)(H,49,66)(H,50,69)(H,51,67)(H,52,65)(H,53,61)(H,54,70)(H,55,68)(H,62,63)(H,71,72)/t22-,23+,27-,28-,29-,30-,31-,35-,36-,37-/m0/s1
InChIKey
RMKXGWJNOUJPHV-SVCGJSPNSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.49207 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.4993 316.6
[M+Na]+ 1045.4813 304.9
[M-H]- 1021.4848 325.7
[M+NH4]+ 1040.5259 316.1
[M+K]+ 1061.4552 304.0
[M+H-H2O]+ 1005.4893 290.7
[M+HCOO]- 1067.4903 315.1
[M+CH3COO]- 1081.5059 316.4
[M+Na-2H]- 1043.4667 360.5
[M]+ 1022.4915 343.2
[M]- 1022.4926 343.2
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.