CID 476663

Arvlfial

Structural Information

Molecular Formula
C44H75N11O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N
InChI
InChI=1S/C44H75N11O9/c1-11-26(8)35(42(62)49-28(10)37(57)53-33(43(63)64)21-24(4)5)55-40(60)32(22-29-16-13-12-14-17-29)51-39(59)31(20-23(2)3)52-41(61)34(25(6)7)54-38(58)30(50-36(56)27(9)45)18-15-19-48-44(46)47/h12-14,16-17,23-28,30-35H,11,15,18-22,45H2,1-10H3,(H,49,62)(H,50,56)(H,51,59)(H,52,61)(H,53,57)(H,54,58)(H,55,60)(H,63,64)(H4,46,47,48)/t26-,27-,28-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
ZJNCMDOYUZICRN-MYORVSQBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

901.57495 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.58223 307.7
[M+Na]+ 924.56417 301.5
[M-H]- 900.56767 315.5
[M+NH4]+ 919.60877 309.8
[M+K]+ 940.53811 299.3
[M+H-H2O]+ 884.57221 283.6
[M+HCOO]- 946.57315 309.0
[M+CH3COO]- 960.58880 310.4
[M+Na-2H]- 922.54962 354.0
[M]+ 901.57440 352.4
[M]- 901.57550 352.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.