CID 476421

Vsrnypivq

Structural Information

Molecular Formula
C48H78N14O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)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](CO)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C48H78N14O14/c1-7-25(6)38(45(73)60-37(24(4)5)44(72)56-29(47(75)76)16-17-34(49)65)61-42(70)33-11-9-19-62(33)46(74)31(20-26-12-14-27(64)15-13-26)58-40(68)30(21-35(50)66)57-39(67)28(10-8-18-54-48(52)53)55-41(69)32(22-63)59-43(71)36(51)23(2)3/h12-15,23-25,28-33,36-38,63-64H,7-11,16-22,51H2,1-6H3,(H2,49,65)(H2,50,66)(H,55,69)(H,56,72)(H,57,67)(H,58,68)(H,59,71)(H,60,73)(H,61,70)(H,75,76)(H4,52,53,54)/t25-,28-,29-,30-,31-,32-,33-,36-,37-,38-/m0/s1
InChIKey
RKHHOECMXNCSSR-HOLHUABYSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1074.5822 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5895 328.2
[M+Na]+ 1097.5714 316.2
[M-H]- 1073.5749 335.2
[M+NH4]+ 1092.6160 327.1
[M+K]+ 1113.5454 320.5
[M+H-H2O]+ 1057.5795 300.9
[M+HCOO]- 1119.5804 325.4
[M+CH3COO]- 1133.5961 326.1
[M+Na-2H]- 1095.5569 371.0
[M]+ 1074.5817 354.1
[M]- 1074.5827 354.1
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.