CID 516481

Rinnipws

Structural Information

Molecular Formula
C45H70N14O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C45H70N14O12/c1-5-22(3)35(57-37(63)26(46)12-9-15-51-45(49)50)42(68)55-29(18-33(47)61)39(65)53-30(19-34(48)62)40(66)58-36(23(4)6-2)43(69)59-16-10-14-32(59)41(67)54-28(38(64)56-31(21-60)44(70)71)17-24-20-52-27-13-8-7-11-25(24)27/h7-8,11,13,20,22-23,26,28-32,35-36,52,60H,5-6,9-10,12,14-19,21,46H2,1-4H3,(H2,47,61)(H2,48,62)(H,53,65)(H,54,67)(H,55,68)(H,56,64)(H,57,63)(H,58,66)(H,70,71)(H4,49,50,51)/t22-,23-,26-,28-,29-,30-,31-,32-,35-,36-/m0/s1
InChIKey
YOMYCPKAVBFCQD-BYZMNQPQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

998.5298 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.53708 313.6
[M+Na]+ 1021.5190 304.9
[M-H]- 997.52252 318.7
[M+NH4]+ 1016.5636 313.7
[M+K]+ 1037.4930 311.4
[M+H-H2O]+ 981.52706 287.2
[M+HCOO]- 1043.5280 312.3
[M+CH3COO]- 1057.5437 313.4
[M+Na-2H]- 1019.5045 349.8
[M]+ 998.52925 347.0
[M]- 998.53035 347.0
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.