CID 10974841

Ulongapeptin

Structural Information

Molecular Formula
C44H68N6O8
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](OC1=O)C)C)C(C)C)C(C)C)C)C(C)C)C)CC2=CC=CC=C2)C(C)C)CCCC#C
InChI
InChI=1S/C44H68N6O8/c1-15-16-18-23-32-29(10)44(57)58-30(11)41(54)49(13)36(27(6)7)40(53)47-35(26(4)5)42(55)50(14)37(28(8)9)43(56)48(12)33(24-31-21-19-17-20-22-31)38(51)46-34(25(2)3)39(52)45-32/h1,17,19-22,25-30,32-37H,16,18,23-24H2,2-14H3,(H,45,52)(H,46,51)(H,47,53)/t29-,30-,32-,33+,34-,35-,36-,37+/m0/s1
InChIKey
KLTWAAGRSKZRSM-OLLKMYFESA-N
Compound name
(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

808.5099 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.51718 302.6
[M+Na]+ 831.49912 305.4
[M-H]- 807.50262 289.0
[M+NH4]+ 826.54372 298.5
[M+K]+ 847.47306 278.5
[M+H-H2O]+ 791.50716 276.3
[M+HCOO]- 853.50810 299.0
[M+CH3COO]- 867.52375 294.8
[M+Na-2H]- 829.48457 306.9
[M]+ 808.50935 309.7
[M]- 808.51045 309.7
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

patents stripe