CID 476677

Frsgvett

Structural Information

Molecular Formula
C38H61N11O14
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)N)O
InChI
InChI=1S/C38H61N11O14/c1-18(2)28(35(60)45-24(12-13-27(54)55)34(59)48-29(19(3)51)36(61)49-30(20(4)52)37(62)63)47-26(53)16-43-32(57)25(17-50)46-33(58)23(11-8-14-42-38(40)41)44-31(56)22(39)15-21-9-6-5-7-10-21/h5-7,9-10,18-20,22-25,28-30,50-52H,8,11-17,39H2,1-4H3,(H,43,57)(H,44,56)(H,45,60)(H,46,58)(H,47,53)(H,48,59)(H,49,61)(H,54,55)(H,62,63)(H4,40,41,42)/t19-,20-,22+,23+,24+,25+,28+,29+,30+/m1/s1
InChIKey
TZWIVYSNORBWAG-ANYQNHIDSA-N
Compound name
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3R)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

895.43994 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.44722 289.6
[M+Na]+ 918.42916 279.8
[M-H]- 894.43266 295.7
[M+NH4]+ 913.47376 289.6
[M+K]+ 934.40310 281.8
[M+H-H2O]+ 878.43720 265.0
[M+HCOO]- 940.43814 289.1
[M+CH3COO]- 954.45379 291.0
[M+Na-2H]- 916.41461 333.9
[M]+ 895.43939 319.2
[M]- 895.44049 319.2
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.