CID 462370

R-r-r-r-r-k-k-r-p

Structural Information

Molecular Formula
C53H105N29O9
SMILES
C1CC(N(C1)C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)C=O
InChI
InChI=1S/C53H105N29O9/c54-21-3-1-14-33(41(85)77-34(15-2-4-22-55)46(90)81-39(20-10-28-74-53(67)68)47(91)82-29-11-12-31(82)30-83)76-43(87)36(17-7-25-71-50(61)62)79-45(89)38(19-9-27-73-52(65)66)80-44(88)37(18-8-26-72-51(63)64)78-42(86)35(16-6-24-70-49(59)60)75-40(84)32(56)13-5-23-69-48(57)58/h30-39H,1-29,54-56H2,(H,75,84)(H,76,87)(H,77,85)(H,78,86)(H,79,89)(H,80,88)(H,81,90)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)(H4,67,68,74)/t31?,32-,33-,34+,35-,36-,37-,38-,39+/m0/s1
InChIKey
ZUCPQKIAYXIKLF-ICGOZRFHSA-N
Compound name
(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-(2-formylpyrrolidin-1-yl)-1-oxopentan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1291.865 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1292.8723 262.9
[M+Na]+ 1314.8542 246.4
[M-H]- 1290.8577 263.0
[M+NH4]+ 1309.8988 257.3
[M+K]+ 1330.8282 259.2
[M+H-H2O]+ 1274.8623 241.5
[M+HCOO]- 1336.8632 256.0
[M+CH3COO]- 1350.8789 257.1
[M+Na-2H]- 1312.8397 309.9
[M]+ 1291.8645 254.4
[M]- 1291.8655 254.4
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.