CID 476429

Varnypqaq

Structural Information

Molecular Formula
C45H71N15O14
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C45H71N15O14/c1-21(2)35(49)42(71)54-23(4)36(65)55-26(7-5-17-52-45(50)51)39(68)58-29(20-34(48)64)40(69)59-30(19-24-9-11-25(61)12-10-24)43(72)60-18-6-8-31(60)41(70)56-27(13-15-32(46)62)38(67)53-22(3)37(66)57-28(44(73)74)14-16-33(47)63/h9-12,21-23,26-31,35,61H,5-8,13-20,49H2,1-4H3,(H2,46,62)(H2,47,63)(H2,48,64)(H,53,67)(H,54,71)(H,55,65)(H,56,70)(H,57,66)(H,58,68)(H,59,69)(H,73,74)(H4,50,51,52)/t22-,23-,26-,27-,28-,29-,30-,31-,35-/m0/s1
InChIKey
RCHUNQKCISWQPL-PRTRIELHSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1045.5305 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5378 317.5
[M+Na]+ 1068.5197 305.1
[M-H]- 1044.5232 323.6
[M+NH4]+ 1063.5643 316.1
[M+K]+ 1084.4937 310.9
[M+H-H2O]+ 1028.5278 290.7
[M+HCOO]- 1090.5287 314.6
[M+CH3COO]- 1104.5444 315.5
[M+Na-2H]- 1066.5052 360.8
[M]+ 1045.5300 341.4
[M]- 1045.5310 341.4
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.