CID 9963434

Skf-105494

Structural Information

Molecular Formula
C54H83N15O10
SMILES
CCOC1=CC=C(C=C1)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC3(CCCCC3)CC(=O)N2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N)CC(=O)N)C(C)C)CC4=CC=CC=C4
InChI
InChI=1S/C54H83N15O10/c1-4-79-35-21-19-34(20-22-35)29-39-48(75)67-40(28-33-14-7-5-8-15-33)50(77)69-44(32(2)3)51(78)68-41(30-42(55)70)49(76)66-37(16-11-25-54(31-43(71)63-39)23-9-6-10-24-54)47(74)65-38(18-13-27-62-53(59)60)46(73)64-36(45(56)72)17-12-26-61-52(57)58/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,55,70)(H2,56,72)(H,63,71)(H,64,73)(H,65,74)(H,66,76)(H,67,75)(H,68,78)(H,69,77)(H4,57,58,61)(H4,59,60,62)/t36-,37+,38+,39-,40+,41+,44+/m1/s1
InChIKey
PZEDOGNXHJQAKP-CQRSLYTBSA-N
Compound name
(10R,13S,16S,19S,22S)-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

1101.6448 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.6521 312.3
[M+Na]+ 1124.6340 309.0
[M-H]- 1100.6375 306.2
[M+NH4]+ 1119.6786 309.2
[M+K]+ 1140.6080 298.0
[M+H-H2O]+ 1084.6421 276.9
[M+HCOO]- 1146.6430 308.5
[M+CH3COO]- 1160.6587 310.1
[M+Na-2H]- 1122.6195 341.8
[M]+ 1101.6443 331.3
[M]- 1101.6453 331.3
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

patents stripe