CID 476422

Vsrnypevq

Structural Information

Molecular Formula
C47H74N14O16
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C47H74N14O16/c1-22(2)36(50)43(73)59-31(21-62)41(71)54-26(7-5-17-53-47(51)52)38(68)57-29(20-34(49)65)40(70)58-30(19-24-9-11-25(63)12-10-24)45(75)61-18-6-8-32(61)42(72)55-27(14-16-35(66)67)39(69)60-37(23(3)4)44(74)56-28(46(76)77)13-15-33(48)64/h9-12,22-23,26-32,36-37,62-63H,5-8,13-21,50H2,1-4H3,(H2,48,64)(H2,49,65)(H,54,71)(H,55,72)(H,56,74)(H,57,68)(H,58,70)(H,59,73)(H,60,69)(H,66,67)(H,76,77)(H4,51,52,53)/t26-,27-,28-,29-,30-,31-,32-,36-,37-/m0/s1
InChIKey
VYXPZVUEMXMNNK-FHOMVUFSSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1090.5408 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.5481 324.7
[M+Na]+ 1113.5300 311.3
[M-H]- 1089.5335 331.4
[M+NH4]+ 1108.5746 322.8
[M+K]+ 1129.5040 316.6
[M+H-H2O]+ 1073.5381 297.1
[M+HCOO]- 1135.5390 321.2
[M+CH3COO]- 1149.5547 322.0
[M+Na-2H]- 1111.5155 366.8
[M]+ 1090.5403 344.7
[M]- 1090.5413 344.7
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.